PubChemLite - Benzoic acid, 5-[[3-carboxy-5-[1-(2-furanyl)ethyl]-4-hydroxyphenyl]-2-furanylmethyl]-2-hydroxy-3-methyl- (C26H22O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)C(C2=CC=CO2)C3=CC(=C(C(=C3)C(=O)O)O)C(C)C4=CC=CO4

InChI

InChI=1S/C26H22O8/c1-13-9-15(11-18(23(13)27)25(29)30)22(21-6-4-8-34-21)16-10-17(14(2)20-5-3-7-33-20)24(28)19(12-16)26(31)32/h3-12,14,22,27-28H,1-2H3,(H,29,30)(H,31,32)

InChIKey

ZIMXPOMKYHFIHQ-UHFFFAOYSA-N

Compound name

5-[[3-carboxy-5-[1-(furan-2-yl)ethyl]-4-hydroxyphenyl]-(furan-2-yl)methyl]-2-hydroxy-3-methylbenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.13875	206.7
[M+Na]+	485.12069	212.3
[M-H]-	461.12419	217.9
[M+NH4]+	480.16529	212.5
[M+K]+	501.09463	211.8
[M+H-H2O]+	445.12873	200.1
[M+HCOO]-	507.12967	222.3
[M+CH3COO]-	521.14532	228.3
[M+Na-2H]-	483.10614	200.7
[M]+	462.13092	211.9
[M]-	462.13202	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.13875

206.7

[M+Na]+

485.12069

212.3

[M-H]-

461.12419

217.9

[M+NH4]+

480.16529

212.5

[M+K]+

501.09463

211.8

[M+H-H2O]+

445.12873

200.1

[M+HCOO]-

507.12967

222.3

[M+CH3COO]-

521.14532

228.3

[M+Na-2H]-

483.10614

200.7

[M]+

462.13092

211.9

[M]-

462.13202

211.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzoic acid, 5-[[3-carboxy-5-[1-(2-furanyl)ethyl]-4-hydroxyphenyl]-2-furanylmethyl]-2-hydroxy-3-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe