CID 473104

Ahpba 40a

Structural Information

Molecular Formula
C33H41ClN6O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=C(N3)C=CC(=C4)OC)O)Cl
InChI
InChI=1S/C33H41ClN6O7/c1-33(2,3)39-31(45)26-15-20(34)17-40(26)32(46)28(42)23(12-18-8-6-5-7-9-18)37-30(44)25(16-27(35)41)38-29(43)24-14-19-13-21(47-4)10-11-22(19)36-24/h5-11,13-14,20,23,25-26,28,36,42H,12,15-17H2,1-4H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,45)/t20-,23-,25-,26-,28-/m0/s1
InChIKey
DWTFQUWZXYJROX-DCJRBRAASA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(5-methoxy-1H-indole-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.2725 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.27978 229.3
[M+Na]+ 691.26172 234.7
[M-H]- 667.26522 231.2
[M+NH4]+ 686.30632 233.1
[M+K]+ 707.23566 231.8
[M+H-H2O]+ 651.26976 241.8
[M+HCOO]- 713.27070 234.6
[M+CH3COO]- 727.28635 276.9
[M+Na-2H]- 689.24717 249.6
[M]+ 668.27195 262.7
[M]- 668.27305 262.7
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

No patent data available for this compound.