CID 165152355

Bivamelagon

Structural Information

Molecular Formula
C35H53ClN4O4
SMILES
CC1CCC(CC1)N([C@H]2C[C@H](N(C2)C(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)Cl)C(C)(C)C)C(=O)N5CCOCC5)C(=O)C(C)C
InChI
InChI=1S/C35H53ClN4O4/c1-23(2)32(41)40(27-13-7-24(3)8-14-27)28-19-31(34(43)37-15-17-44-18-16-37)39(20-28)33(42)30-22-38(35(4,5)6)21-29(30)25-9-11-26(36)12-10-25/h9-12,23-24,27-31H,7-8,13-22H2,1-6H3/t24?,27?,28-,29-,30+,31-/m0/s1
InChIKey
QLOCFNAGHBVTJD-JBHFHXMJSA-N
Compound name
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

628.37555 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.38283 252.9
[M+Na]+ 651.36477 248.5
[M-H]- 627.36827 263.6
[M+NH4]+ 646.40937 252.3
[M+K]+ 667.33871 246.0
[M+H-H2O]+ 611.37281 242.5
[M+HCOO]- 673.37375 249.2
[M+CH3COO]- 687.38940 269.1
[M+Na-2H]- 649.35022 236.2
[M]+ 628.37500 247.1
[M]- 628.37610 247.1
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

patents stripe