CID 131698158

Lys8-conopressin s

Structural Information

Molecular Formula
C41H73N15O10S2
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCCN=C(N)N)[C@@H](C)CC
InChI
InChI=1S/C41H73N15O10S2/c1-5-21(3)31-38(64)51-25(12-9-15-48-41(46)47)35(61)52-26(17-29(44)57)36(62)53-27(20-68-67-19-23(43)33(59)54-32(22(4)6-2)39(65)55-31)40(66)56-16-10-13-28(56)37(63)50-24(11-7-8-14-42)34(60)49-18-30(45)58/h21-28,31-32H,5-20,42-43H2,1-4H3,(H2,44,57)(H2,45,58)(H,49,60)(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,54,59)(H,55,65)(H4,46,47,48)/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
OAWOKFQUEUZKDE-GDVWXNPYSA-N
Compound name
(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13,16-bis[(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

0
References

0
Patents

999.5106 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5179 309.0
[M+Na]+ 1022.4998 307.3
[M-H]- 998.50332 302.3
[M+NH4]+ 1017.5444 306.7
[M+K]+ 1038.4738 298.5
[M+H-H2O]+ 982.50786 278.9
[M+HCOO]- 1044.5088 306.0
[M+CH3COO]- 1058.5245 307.5
[M+Na-2H]- 1020.4853 330.1
[M]+ 999.51005 330.8
[M]- 999.51115 330.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.