CID 170907453

Growth hormone

Structural Information

Molecular Formula
C78H110N22O30S6
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC(=O)N)CC(C)C)CCC(=O)O
InChI
InChI=1S/C78H110N22O30S6/c1-32(2)18-41-63(115)95-52-31-135-136-76(75(127)90-45(78(129)130)20-36-9-13-38(105)14-10-36)98-57(109)24-83-74(126)59(34(4)103)99-72(124)51-30-134-131-27-48(68(120)85-40(62(114)86-41)15-16-58(110)111)96-70(122)50(29-133-132-28-49(97-71(52)123)69(121)89-44(23-56(82)108)77(128)100-17-5-6-53(100)73(125)84-33(3)60(112)93-51)94-64(116)42(19-35-7-11-37(104)12-8-35)87-65(117)43(22-55(81)107)88-66(118)47(26-102)92-67(119)46(25-101)91-61(113)39(79)21-54(80)106/h7-14,32-34,39-53,59,76,101-105H,5-6,15-31,79H2,1-4H3,(H2,80,106)(H2,81,107)(H2,82,108)(H,83,126)(H,84,125)(H,85,120)(H,86,114)(H,87,117)(H,88,118)(H,89,121)(H,90,127)(H,91,113)(H,92,119)(H,93,112)(H,94,116)(H,95,115)(H,96,122)(H,97,123)(H,98,109)(H,99,124)(H,110,111)(H,129,130)/t33-,34+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-,76-/m0/s1
InChIKey
LEHSKCILCGLHIK-DLRMDCPISA-N
Compound name
(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,37S,43S)-21-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-43-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,39,42,45,50-dodecaoxo-18,19,35,36,47,48-hexathia-2,5,11,14,23,26,29,32,38,41,44,51-dodecazatetracyclo[22.21.4.216,33.07,11]henpentacontane-37-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44748
References

0
Patents

2026.6083 Da
Monoisotopic Mass

-11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2027.615576 277.4
[M+Na]+ 2049.597518 278.4
[M-H]- 2025.601024 276.7
[M+NH4]+ 2044.642123 276.0
[M+K]+ 2065.571458 268.1
[M+H-H2O]+ 2009.605560 257.7
[M+HCOO]- 2071.606501 275.8
[M+CH3COO]- 2085.622151 276.8
[M+Na-2H]- 2047.582966 294.5
[M]+ 2026.60775142 276.6
[M]- 2026.60884858 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.