CID 364070

Nsc629709

Structural Information

Molecular Formula
C20H18N2O6S
SMILES
C=C1C2=C(CC(N1C(C3=CC=C(C=C3)S(=O)(=O)O)O)C(=O)O)C4=CC=CC=C4N2
InChI
InChI=1S/C20H18N2O6S/c1-11-18-15(14-4-2-3-5-16(14)21-18)10-17(20(24)25)22(11)19(23)12-6-8-13(9-7-12)29(26,27)28/h2-9,17,19,21,23H,1,10H2,(H,24,25)(H,26,27,28)
InChIKey
CXHFAVSXOZLSOX-UHFFFAOYSA-N
Compound name
2-[hydroxy-(4-sulfophenyl)methyl]-1-methylidene-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.08856 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09584 192.7
[M+Na]+ 437.07778 200.1
[M-H]- 413.08128 194.0
[M+NH4]+ 432.12238 201.7
[M+K]+ 453.05172 194.1
[M+H-H2O]+ 397.08582 186.8
[M+HCOO]- 459.08676 198.4
[M+CH3COO]- 473.10241 214.6
[M+Na-2H]- 435.06323 193.4
[M]+ 414.08801 193.5
[M]- 414.08911 193.5
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.