PubChemLite - (3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 3-chloro-4,6-dihydroxy-2-methylbenzoate (C23H27ClO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)O)C

InChI

InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3

InChIKey

UHFQTECWVLYLBG-UHFFFAOYSA-N

Compound name

(3-formyl-2a-hydroxy-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]+	435.15691	197.5
[M+Na]+	457.13885	206.3
[M-H]-	433.14235	202.6
[M+NH4]+	452.18345	210.3
[M+K]+	473.11279	203.2
[M+H-H2O]+	417.14689	191.1
[M+HCOO]-	479.14783	204.3
[M+CH3COO]-	493.16348	226.3
[M+Na-2H]-	455.12430	196.5
[M]+	434.14908	211.1
[M]-	434.15018	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.15691

197.5

[M+Na]+

457.13885

206.3

[M-H]-

433.14235

202.6

[M+NH4]+

452.18345

210.3

[M+K]+

473.11279

203.2

[M+H-H2O]+

417.14689

191.1

[M+HCOO]-

479.14783

204.3

[M+CH3COO]-

493.16348

226.3

[M+Na-2H]-

455.12430

196.5

[M]+

434.14908

211.1

[M]-

434.15018

211.1

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

(3-formyl-2a-hydroxy-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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