CID 501841

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

Structural Information

Molecular Formula
C37H43N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C=C(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/C37H43N5O7/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/h4-18,20,28-30,32,44H,19,21-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t28-,29-,30-,32-/m0/s1
InChIKey
OBLQXJXJIXZIOB-GKCWTWCASA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-phenyl-2,5-dihydropyrrol-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

669.3162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32348 252.0
[M+Na]+ 692.30542 244.7
[M-H]- 668.30892 259.6
[M+NH4]+ 687.35002 247.5
[M+K]+ 708.27936 245.6
[M+H-H2O]+ 652.31346 240.8
[M+HCOO]- 714.31440 263.8
[M+CH3COO]- 728.33005 279.4
[M+Na-2H]- 690.29087 245.6
[M]+ 669.31565 249.5
[M]- 669.31675 249.5
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.