CID 129902908

(e)-[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl]-2,4-dihydroxy-6-methyl-3-(3-oxobut-1-en-yl)benzoate

Structural Information

Molecular Formula
C22H22O8
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)/C=C/C(=O)C)O
InChI
InChI=1S/C22H22O8/c1-10-8-15(24)14(7-6-12(3)23)20(26)18(10)22(28)30-16-9-11(2)17(21(27)29-5)19(25)13(16)4/h6-9,24-26H,1-5H3/b7-6+
InChIKey
MGUYGOJYPVSXEQ-VOTSOKGWSA-N
Compound name
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 2,4-dihydroxy-6-methyl-3-[(E)-3-oxobut-1-enyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13147 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 191.3
[M+Na]+ 437.12069 199.4
[M-H]- 413.12419 195.3
[M+NH4]+ 432.16529 200.4
[M+K]+ 453.09463 197.1
[M+H-H2O]+ 397.12873 184.0
[M+HCOO]- 459.12967 207.5
[M+CH3COO]- 473.14532 224.5
[M+Na-2H]- 435.10614 185.7
[M]+ 414.13092 197.6
[M]- 414.13202 197.6
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.