CID 473119

Ahpba 43a

Structural Information

Molecular Formula
C31H37ClN6O7
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=NOC4=CC=CC=C43)O)Cl
InChI
InChI=1S/C31H37ClN6O7/c1-31(2,3)36-28(42)22-14-18(32)16-38(22)30(44)26(40)20(13-17-9-5-4-6-10-17)34-27(41)21(15-24(33)39)35-29(43)25-19-11-7-8-12-23(19)45-37-25/h4-12,18,20-22,26,40H,13-16H2,1-3H3,(H2,33,39)(H,34,41)(H,35,43)(H,36,42)/t18-,20-,21-,22-,26-/m0/s1
InChIKey
GAKQRBFTMHFFTE-BPKYXHNXSA-N
Compound name
(2S)-2-(1,2-benzoxazole-3-carbonylamino)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2412 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.24848 245.1
[M+Na]+ 663.23042 242.0
[M-H]- 639.23392 252.3
[M+NH4]+ 658.27502 244.1
[M+K]+ 679.20436 243.1
[M+H-H2O]+ 623.23846 237.4
[M+HCOO]- 685.23940 252.1
[M+CH3COO]- 699.25505 272.5
[M+Na-2H]- 661.21587 247.6
[M]+ 640.24065 247.6
[M]- 640.24175 247.6
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.