CID 381918

Nsc669170

Structural Information

Molecular Formula
C23H28N4O8S
SMILES
CC(C)(C)OC(=O)N(CCC(=O)ON1C(=O)CCC1=O)CCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3
InChI
InChI=1S/C23H28N4O8S/c1-23(2,3)34-22(31)26(13-10-21(30)35-27-19(28)7-8-20(27)29)14-12-25-36(32,33)18-6-4-5-16-15-24-11-9-17(16)18/h4-6,9,11,15,25H,7-8,10,12-14H2,1-3H3
InChIKey
AUIFYQSJDCTCEG-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-[2-(isoquinolin-5-ylsulfonylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1628 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17008 218.3
[M+Na]+ 543.15202 220.5
[M-H]- 519.15552 223.6
[M+NH4]+ 538.19662 223.9
[M+K]+ 559.12596 220.0
[M+H-H2O]+ 503.16006 210.1
[M+HCOO]- 565.16100 229.5
[M+CH3COO]- 579.17665 245.3
[M+Na-2H]- 541.13747 220.5
[M]+ 520.16225 226.0
[M]- 520.16335 226.0
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.