CID 6478204

Chembl94660

Structural Information

Molecular Formula
C32H40N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/2\CCOC2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H40N4O7/c1-21(2)17-26(36-32(41)43-20-23-11-7-4-8-12-23)30(39)35-27(18-22-9-5-3-6-10-22)29(38)34-25(13-14-28(33)37)19-24-15-16-42-31(24)40/h3-12,19,21,25-27H,13-18,20H2,1-2H3,(H2,33,37)(H,34,38)(H,35,39)(H,36,41)/b24-19+/t25-,26-,27-/m0/s1
InChIKey
FVNQZTMREAILPY-BYOVJPANSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-amino-5-oxo-1-(2-oxooxolan-3-ylidene)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

592.2897 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.29698 246.4
[M+Na]+ 615.27892 239.7
[M-H]- 591.28242 253.2
[M+NH4]+ 610.32352 245.8
[M+K]+ 631.25286 240.4
[M+H-H2O]+ 575.28696 235.5
[M+HCOO]- 637.28790 260.8
[M+CH3COO]- 651.30355 267.9
[M+Na-2H]- 613.26437 237.0
[M]+ 592.28915 244.6
[M]- 592.29025 244.6
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.