CID 501779

Phch2-o-co-asn-(2s, 3s)-ahpba-pro-nh-cyclopropyl

Structural Information

Molecular Formula
C29H35N5O7
SMILES
C1C[C@H](N(C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)N4CC4
InChI
InChI=1S/C29H35N5O7/c30-24(35)17-22(32-29(40)41-18-20-10-5-2-6-11-20)26(37)31-21(16-19-8-3-1-4-9-19)25(36)28(39)34-13-7-12-23(34)27(38)33-14-15-33/h1-6,8-11,21-23,25,36H,7,12-18H2,(H2,30,35)(H,31,37)(H,32,40)/t21-,22-,23-,25-/m0/s1
InChIKey
LCEZNSCSBANCNB-LCXINAFSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(aziridine-1-carbonyl)pyrrolidin-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

565.25366 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.26094 217.4
[M+Na]+ 588.24288 214.2
[M-H]- 564.24638 224.3
[M+NH4]+ 583.28748 212.7
[M+K]+ 604.21682 211.7
[M+H-H2O]+ 548.25092 208.9
[M+HCOO]- 610.25186 230.2
[M+CH3COO]- 624.26751 256.0
[M+Na-2H]- 586.22833 211.1
[M]+ 565.25311 216.8
[M]- 565.25421 216.8
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.