CID 393705

Nsc696139

Structural Information

Molecular Formula
C25H28N4O7S
SMILES
CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(S1)NC2=NC3=CC=CC=C3N=C2C(=O)OCC
InChI
InChI=1S/C25H28N4O7S/c1-4-34-20(30)14-11-17(24(32)35-5-2)28-23(31)18-12-13-19(37-18)29-22-21(25(33)36-6-3)26-15-9-7-8-10-16(15)27-22/h7-10,12-13,17H,4-6,11,14H2,1-3H3,(H,27,29)(H,28,31)
InChIKey
XASOIPFYVYGPIV-UHFFFAOYSA-N
Compound name
diethyl 2-[[5-[(3-ethoxycarbonylquinoxalin-2-yl)amino]thiophene-2-carbonyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.16785 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.17513 223.5
[M+Na]+ 551.15707 225.9
[M-H]- 527.16057 228.1
[M+NH4]+ 546.20167 228.2
[M+K]+ 567.13101 224.0
[M+H-H2O]+ 511.16511 213.7
[M+HCOO]- 573.16605 237.3
[M+CH3COO]- 587.18170 247.6
[M+Na-2H]- 549.14252 221.3
[M]+ 528.16730 233.9
[M]- 528.16840 233.9
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.