Gyrophoric acid (C24H20O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O

InChI

InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)

InChIKey

ATQPZSQVWCPVGV-UHFFFAOYSA-N

Compound name

4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-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]+	469.112926	203.6
[M+Na]+	491.094868	210.1
[M-H]-	467.098374	208.4
[M+NH4]+	486.139473	208.1
[M+K]+	507.068808	209.1
[M+H-H2O]+	451.102910	194.5
[M+HCOO]-	513.103851	217.0
[M+CH3COO]-	527.119501	230.9
[M+Na-2H]-	489.080316	198.0
[M]+	468.10510142	208.2
[M]-	468.10619858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.112926

203.6

[M+Na]+

491.094868

210.1

[M-H]-

467.098374

208.4

[M+NH4]+

486.139473

208.1

[M+K]+

507.068808

209.1

[M+H-H2O]+

451.102910

194.5

[M+HCOO]-

513.103851

217.0

[M+CH3COO]-

527.119501

230.9

[M+Na-2H]-

489.080316

198.0

[M]+

468.10510142

208.2

[M]-

468.10619858

208.2

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

Gyrophoric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe