CID 473130

Ahpba 33a

Structural Information

Molecular Formula
C31H39N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/m0/s1
InChIKey
OMYAMVXRYLVJSR-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-oxopyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

609.27985 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.28713 237.9
[M+Na]+ 632.26907 231.7
[M-H]- 608.27257 242.6
[M+NH4]+ 627.31367 236.4
[M+K]+ 648.24301 233.6
[M+H-H2O]+ 592.27711 228.1
[M+HCOO]- 654.27805 249.7
[M+CH3COO]- 668.29370 268.7
[M+Na-2H]- 630.25452 230.9
[M]+ 609.27930 235.3
[M]- 609.28040 235.3
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