CID 494792

Nsc632182

Structural Information

Molecular Formula
C26H29N3O7S
SMILES
CC(=C(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CSCC=C)NC(=O)COC2=CC=CC=C2)C
InChI
InChI=1S/C26H29N3O7S/c1-4-14-37-17-22(27-23(30)16-35-21-8-6-5-7-9-21)25(31)28-24(18(2)3)26(32)36-15-19-10-12-20(13-11-19)29(33)34/h4-13,22H,1,14-17H2,2-3H3,(H,27,30)(H,28,31)
InChIKey
KAANATBIQMHISF-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 3-methyl-2-[[2-[(2-phenoxyacetyl)amino]-3-prop-2-enylsulfanylpropanoyl]amino]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1726 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.17988 225.8
[M+Na]+ 550.16182 222.3
[M-H]- 526.16532 229.5
[M+NH4]+ 545.20642 228.3
[M+K]+ 566.13576 215.1
[M+H-H2O]+ 510.16986 219.5
[M+HCOO]- 572.17080 239.3
[M+CH3COO]- 586.18645 240.9
[M+Na-2H]- 548.14727 222.6
[M]+ 527.17205 227.1
[M]- 527.17315 227.1
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.