CID 374102

Nsc651364

Structural Information

Molecular Formula
C23H21N3O6S
SMILES
CCOC(=O)C(CC1=CNC2=C1C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C23H21N3O6S/c1-2-32-23(27)22(12-17-14-24-21-13-18(26(28)29)8-10-20(17)21)25-33(30,31)19-9-7-15-5-3-4-6-16(15)11-19/h3-11,13-14,22,24-25H,2,12H2,1H3
InChIKey
WOKXMSWECMAPRZ-UHFFFAOYSA-N
Compound name
ethyl 2-(naphthalen-2-ylsulfonylamino)-3-(6-nitro-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1151 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.12238 204.9
[M+Na]+ 490.10432 208.6
[M-H]- 466.10782 210.6
[M+NH4]+ 485.14892 212.9
[M+K]+ 506.07826 199.7
[M+H-H2O]+ 450.11236 200.9
[M+HCOO]- 512.11330 219.1
[M+CH3COO]- 526.12895 224.6
[M+Na-2H]- 488.08977 211.9
[M]+ 467.11455 207.7
[M]- 467.11565 207.7
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.