CID 374839

Nsc653265

Structural Information

Molecular Formula
C24H26N2O7S
SMILES
CCOC(=O)C(CC1=CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC=C3)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C24H26N2O7S/c1-4-32-22(28)24(25-17(3)27,23(29)33-5-2)15-18-16-26(21-14-10-9-13-20(18)21)34(30,31)19-11-7-6-8-12-19/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)
InChIKey
QAFNRIQWNKRAKN-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.14606 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.15334 215.7
[M+Na]+ 509.13528 220.4
[M-H]- 485.13878 221.9
[M+NH4]+ 504.17988 223.9
[M+K]+ 525.10922 218.0
[M+H-H2O]+ 469.14332 207.7
[M+HCOO]- 531.14426 229.3
[M+CH3COO]- 545.15991 234.6
[M+Na-2H]- 507.12073 217.9
[M]+ 486.14551 225.3
[M]- 486.14661 225.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.