CID 473135

Ahpba 38a

Structural Information

Molecular Formula
C32H38ClN7O6
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=NC4=CC=CC=C4N=C3)O)Cl
InChI
InChI=1S/C32H38ClN7O6/c1-32(2,3)39-30(45)25-14-19(33)17-40(25)31(46)27(42)22(13-18-9-5-4-6-10-18)37-28(43)23(15-26(34)41)38-29(44)24-16-35-20-11-7-8-12-21(20)36-24/h4-12,16,19,22-23,25,27,42H,13-15,17H2,1-3H3,(H2,34,41)(H,37,43)(H,38,44)(H,39,45)/t19-,22-,23-,25-,27-/m0/s1
InChIKey
VYMSWHPMTVJOES-AJQIHQPISA-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-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

651.2572 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.26448 241.5
[M+Na]+ 674.24642 237.7
[M-H]- 650.24992 245.8
[M+NH4]+ 669.29102 238.2
[M+K]+ 690.22036 236.8
[M+H-H2O]+ 634.25446 232.4
[M+HCOO]- 696.25540 245.7
[M+CH3COO]- 710.27105 275.8
[M+Na-2H]- 672.23187 237.5
[M]+ 651.25665 240.9
[M]- 651.25775 240.9
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