CID 5387426

Nsc623550

Structural Information

Molecular Formula
C23H18O9S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C23H18O9S/c1-11-6-14(9-17(20(11)24)22(26)27)19(13-4-3-5-16(8-13)33(30,31)32)15-7-12(2)21(25)18(10-15)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-15+
InChIKey
NBSHSIJNFTUXBU-XDJHFCHBSA-N
Compound name
5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.06714 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07442 201.3
[M+Na]+ 493.05636 206.6
[M-H]- 469.05986 206.1
[M+NH4]+ 488.10096 206.1
[M+K]+ 509.03030 202.9
[M+H-H2O]+ 453.06440 193.5
[M+HCOO]- 515.06534 209.2
[M+CH3COO]- 529.08099 227.5
[M+Na-2H]- 491.04181 197.7
[M]+ 470.06659 203.5
[M]- 470.06769 203.5
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.