CID 501857

Phch2-o-co-asn-(2s,3s)-ahpba-cpp-nh-tbu

Structural Information

Molecular Formula
C37H45N5O7
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)OCC3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C37H45N5O7/c1-37(2,3)41-34(46)30-20-27(26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-18,27-30,32,44H,19-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27-,28-,29-,30-,32-/m0/s1
InChIKey
AUHHMIJVBVQFHG-ANQBNUITSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpyrrolidin-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

0
References

0
Patents

671.3319 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33918 251.7
[M+Na]+ 694.32112 243.5
[M-H]- 670.32462 258.8
[M+NH4]+ 689.36572 247.1
[M+K]+ 710.29506 244.5
[M+H-H2O]+ 654.32916 240.7
[M+HCOO]- 716.33010 262.2
[M+CH3COO]- 730.34575 279.9
[M+Na-2H]- 692.30657 244.6
[M]+ 671.33135 247.9
[M]- 671.33245 247.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.