CID 6478195

Chembl98733

Structural Information

Molecular Formula
C29H37N5O7
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/[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H37N5O7/c1-20(2)17-24(33-29(38)41-19-22-11-7-4-8-12-22)28(37)32-25(18-21-9-5-3-6-10-21)27(36)31-23(13-14-26(30)35)15-16-34(39)40/h3-12,15-16,20,23-25H,13-14,17-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/b16-15+/t23-,24-,25-/m0/s1
InChIKey
OSGQRUSDCFSVHU-DOAZHDKUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-nitro-6-oxohex-1-en-3-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

1
References

0
Patents

567.2693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27658 225.0
[M+Na]+ 590.25852 242.7
[M-H]- 566.26202 237.5
[M+NH4]+ 585.30312 236.5
[M+K]+ 606.23246 223.8
[M+H-H2O]+ 550.26656 228.0
[M+HCOO]- 612.26750 223.2
[M+CH3COO]- 626.28315 255.6
[M+Na-2H]- 588.24397 230.3
[M]+ 567.26875 211.9
[M]- 567.26985 211.9
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.