CID 163847

Conopressin g

Structural Information

Molecular Formula
C44H71N15O10S2
SMILES
CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCCN=C(N)N
InChI
InChI=1S/C44H71N15O10S2/c1-3-24(2)35-42(68)54-28(14-9-17-51-44(49)50)38(64)56-30(20-33(47)60)39(65)57-31(23-71-70-22-26(46)36(62)55-29(40(66)58-35)19-25-11-5-4-6-12-25)43(69)59-18-10-15-32(59)41(67)53-27(13-7-8-16-45)37(63)52-21-34(48)61/h4-6,11-12,24,26-32,35H,3,7-10,13-23,45-46H2,1-2H3,(H2,47,60)(H2,48,61)(H,52,63)(H,53,67)(H,54,68)(H,55,62)(H,56,64)(H,57,65)(H,58,66)(H4,49,50,51)/t24-,26-,27-,28-,29-,30-,31-,32-,35?/m0/s1
InChIKey
ABKBWHGCQCOZPM-YHDADAAYSA-N
Compound name
(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

35
Patents

1033.495 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5023 311.8
[M+Na]+ 1056.4842 311.8
[M-H]- 1032.4877 305.5
[M+NH4]+ 1051.5288 310.2
[M+K]+ 1072.4582 302.5
[M+H-H2O]+ 1016.4923 280.8
[M+HCOO]- 1078.4932 309.4
[M+CH3COO]- 1092.5089 310.8
[M+Na-2H]- 1054.4697 332.7
[M]+ 1033.4945 336.3
[M]- 1033.4955 336.3
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