CID 90469674

Velmupressin (acetate)

Structural Information

Molecular Formula
C42H60ClN11O8S2
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CS2)CC3=CC=C(C=C3)Cl)C(=O)N4CCC[C@H]4C(=O)NCCCCN=C(N)N)CC(=O)N
InChI
InChI=1S/C42H60ClN11O8S2/c1-24(2)35-40(61)51-30(22-33(44)55)37(58)52-31(41(62)54-17-5-9-32(54)39(60)47-15-3-4-16-48-42(45)46)23-63-18-7-10-34(56)49-28(20-25-11-13-26(43)14-12-25)36(57)50-29(38(59)53-35)21-27-8-6-19-64-27/h6,8,11-14,19,24,28-32,35H,3-5,7,9-10,15-18,20-23H2,1-2H3,(H2,44,55)(H,47,60)(H,49,56)(H,50,57)(H,51,61)(H,52,58)(H,53,59)(H4,45,46,48)/t28-,29-,30-,31-,32-,35-/m0/s1
InChIKey
VXHQBKSIDHVNIG-ZABOXFJKSA-N
Compound name
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

945.3756 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.38288 279.1
[M+Na]+ 968.36482 285.2
[M-H]- 944.36832 273.2
[M+NH4]+ 963.40942 279.5
[M+K]+ 984.33876 273.1
[M+H-H2O]+ 928.37286 249.2
[M+HCOO]- 990.37380 279.7
[M+CH3COO]- 1004.3895 282.1
[M+Na-2H]- 966.35027 289.8
[M]+ 945.37505 305.1
[M]- 945.37615 305.1
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