CID 474055

Cdr2.ame(45-50)

Structural Information

Molecular Formula
C50H74N12O14S2
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)CCCCN)CO)CCCCN)O
InChI
InChI=1S/C50H74N12O14S2/c1-28(64)41-49(74)56-33(12-5-7-19-51)43(68)54-24-40(66)62-21-9-14-39(62)48(73)58-36(25-63)45(70)55-34(13-6-8-20-52)44(69)60-37(46(71)57-35(50(75)76)23-30-15-17-31(65)18-16-30)26-77-78-27-38(47(72)61-41)59-42(67)32(53)22-29-10-3-2-4-11-29/h2-4,10-11,15-18,28,32-39,41,63-65H,5-9,12-14,19-27,51-53H2,1H3,(H,54,68)(H,55,70)(H,56,74)(H,57,71)(H,58,73)(H,59,67)(H,60,69)(H,61,72)(H,75,76)/t28-,32+,33+,34+,35+,36+,37+,38+,39-,41+/m1/s1
InChIKey
OYERTRYXMHYFQW-VQAKXNOLSA-N
Compound name
(2S)-2-[[(6S,9S,12R,17R,20S,23S,26R)-6,20-bis(4-aminobutyl)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-2,5,8,11,19,22,25-heptaoxo-14,15-dithia-1,4,7,10,18,21,24-heptazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1130.4889 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.4962 303.0
[M+Na]+ 1153.4781 305.4
[M-H]- 1129.4816 295.3
[M+NH4]+ 1148.5227 301.0
[M+K]+ 1169.4521 291.0
[M+H-H2O]+ 1113.4862 270.6
[M+HCOO]- 1175.4871 300.7
[M+CH3COO]- 1189.5028 302.5
[M+Na-2H]- 1151.4636 315.2
[M]+ 1130.4884 321.1
[M]- 1130.4894 321.1
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

patents stripe