CID 470586

(2s)-n-(3-{(2s)-2-[n-(methylethyl)carbamoyl]pyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C30H39N5O7
SMILES
CC(C)NC(=O)[C@@H]1CCCN1C(=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/C30H39N5O7/c1-19(2)32-28(39)24-14-9-15-35(24)29(40)26(37)22(16-20-10-5-3-6-11-20)33-27(38)23(17-25(31)36)34-30(41)42-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,26,37H,9,14-18H2,1-2H3,(H2,31,36)(H,32,39)(H,33,38)(H,34,41)/t22-,23-,24-,26-/m0/s1
InChIKey
ZDIPWFJCVDUIHI-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

581.285 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29228 234.8
[M+Na]+ 604.27422 227.6
[M-H]- 580.27772 239.1
[M+NH4]+ 599.31882 234.0
[M+K]+ 620.24816 229.0
[M+H-H2O]+ 564.28226 224.2
[M+HCOO]- 626.28320 247.1
[M+CH3COO]- 640.29885 264.0
[M+Na-2H]- 602.25967 225.5
[M]+ 581.28445 230.8
[M]- 581.28555 230.8
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.