CID 473127

Ahpba 30a

Structural Information

Molecular Formula
C31H39F2N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)(F)F
InChI
InChI=1S/C31H39F2N5O7/c1-30(2,3)37-27(42)23-16-31(32,33)18-38(23)28(43)25(40)21(14-19-10-6-4-7-11-19)35-26(41)22(15-24(34)39)36-29(44)45-17-20-12-8-5-9-13-20/h4-13,21-23,25,40H,14-18H2,1-3H3,(H2,34,39)(H,35,41)(H,36,44)(H,37,42)/t21-,22-,23-,25-/m0/s1
InChIKey
UTUZCFMBNLDYLO-LCXINAFSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4,4-difluoropyrrolidin-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

1
Patents

631.28174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.28902 241.7
[M+Na]+ 654.27096 237.0
[M-H]- 630.27446 243.9
[M+NH4]+ 649.31556 241.6
[M+K]+ 670.24490 238.1
[M+H-H2O]+ 614.27900 231.6
[M+HCOO]- 676.27994 251.2
[M+CH3COO]- 690.29559 271.3
[M+Na-2H]- 652.25641 234.9
[M]+ 631.28119 237.1
[M]- 631.28229 237.1
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