CID 263071

Azochromol geranol b

Structural Information

Molecular Formula
C25H20O9
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=CC(=C(C(=C3)C)O)C(=O)O
InChI
InChI=1S/C25H20O9/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34)
InChIKey
HNIYZPOKRGNVEA-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.11072 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11800 205.9
[M+Na]+ 487.09994 216.4
[M+NH4]+ 482.14454 206.9
[M+K]+ 503.07388 215.2
[M-H]- 463.10344 205.9
[M+Na-2H]- 485.08539 207.4
[M]+ 464.11017 206.8
[M]- 464.11127 206.8
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.