CID 5969991

Sodium;2-[(e)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonate

Structural Information

Molecular Formula
C23H22O5S
SMILES
CC1=CC(=C(C=C1O)C)/C(=C\2/C=C(C(=O)C=C2C)C)/C3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28/h5-12,24H,1-4H3,(H,26,27,28)/b23-19-
InChIKey
WRRLLJYTSAASLP-NMWGTECJSA-N
Compound name
2-[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1188 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12608 196.9
[M+Na]+ 433.10802 210.8
[M+NH4]+ 428.15262 202.4
[M+K]+ 449.08196 203.1
[M-H]- 409.11152 200.6
[M+Na-2H]- 431.09347 203.4
[M]+ 410.11825 200.5
[M]- 410.11935 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.