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
1
Annotation Hits

44727
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]+ 2027.6156 277.4
[M+Na]+ 2049.5975 278.4
[M-H]- 2025.6010 276.7
[M+NH4]+ 2044.6421 276.0
[M+K]+ 2065.5715 268.1
[M+H-H2O]+ 2009.6056 257.7
[M+HCOO]- 2071.6065 275.8
[M+CH3COO]- 2085.6222 276.8
[M+Na-2H]- 2047.5830 294.5
[M]+ 2026.6078 276.6
[M]- 2026.6088 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.