PubChemLite - [2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate (C23H29ClO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)CO)O)C

InChI

InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3

InChIKey

PBSFHHQIJGTBQH-UHFFFAOYSA-N

Compound name

[2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-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]+	453.16748	202.7
[M+Na]+	475.14942	210.7
[M-H]-	451.15292	205.4
[M+NH4]+	470.19402	213.6
[M+K]+	491.12336	208.0
[M+H-H2O]+	435.15746	197.2
[M+HCOO]-	497.15840	206.3
[M+CH3COO]-	511.17405	226.8
[M+Na-2H]-	473.13487	200.8
[M]+	452.15965	215.5
[M]-	452.16075	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.16748

202.7

[M+Na]+

475.14942

210.7

[M-H]-

451.15292

205.4

[M+NH4]+

470.19402

213.6

[M+K]+

491.12336

208.0

[M+H-H2O]+

435.15746

197.2

[M+HCOO]-

497.15840

206.3

[M+CH3COO]-

511.17405

226.8

[M+Na-2H]-

473.13487

200.8

[M]+

452.15965

215.5

[M]-

452.16075

215.5

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

[2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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