CID 381638

Nsc668460

Structural Information

Molecular Formula
C31H35N7O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=C2)CC(C(=O)N3CCCC3C(=O)NN)NC(=O)C4CCC(=O)N4C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C31H35N7O8S/c1-20-9-11-23(12-10-20)47(44,45)36-17-22(33-19-36)16-24(30(42)37-15-5-8-25(37)29(41)35-32)34-28(40)26-13-14-27(39)38(26)31(43)46-18-21-6-3-2-4-7-21/h2-4,6-7,9-12,17,19,24-26H,5,8,13-16,18,32H2,1H3,(H,34,40)(H,35,41)
InChIKey
XOSWSIQCKFGJCJ-UHFFFAOYSA-N
Compound name
benzyl 2-[[1-[2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.2268 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.23408 241.7
[M+Na]+ 688.21602 239.3
[M-H]- 664.21952 253.2
[M+NH4]+ 683.26062 239.5
[M+K]+ 704.18996 239.2
[M+H-H2O]+ 648.22406 233.8
[M+HCOO]- 710.22500 250.1
[M+CH3COO]- 724.24065 270.0
[M+Na-2H]- 686.20147 240.3
[M]+ 665.22625 242.5
[M]- 665.22735 242.5
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.