PubChemLite - (3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate (C24H29ClO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C

InChI

InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3

InChIKey

XOGUZUVXPLTDMB-UHFFFAOYSA-N

Compound name

(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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]+	465.16748	202.1
[M+Na]+	487.14942	211.1
[M-H]-	463.15292	207.3
[M+NH4]+	482.19402	215.5
[M+K]+	503.12336	208.8
[M+H-H2O]+	447.15746	196.6
[M+HCOO]-	509.15840	208.7
[M+CH3COO]-	523.17405	231.0
[M+Na-2H]-	485.13487	202.7
[M]+	464.15965	218.0
[M]-	464.16075	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.16748

202.1

[M+Na]+

487.14942

211.1

[M-H]-

463.15292

207.3

[M+NH4]+

482.19402

215.5

[M+K]+

503.12336

208.8

[M+H-H2O]+

447.15746

196.6

[M+HCOO]-

509.15840

208.7

[M+CH3COO]-

523.17405

231.0

[M+Na-2H]-

485.13487

202.7

[M]+

464.15965

218.0

[M]-

464.16075

218.0

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

(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe