PubChemLite - [2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate (C24H31ClO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)CO)O)C

InChI

InChI=1S/C24H31ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3

InChIKey

PSCSRVBGZZBKIW-UHFFFAOYSA-N

Compound name

[2a,4a,7-trihydroxy-3-(hydroxymethyl)-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]+	483.17803	207.3
[M+Na]+	505.15997	215.5
[M-H]-	481.16347	210.1
[M+NH4]+	500.20457	218.8
[M+K]+	521.13391	213.7
[M+H-H2O]+	465.16801	202.8
[M+HCOO]-	527.16895	210.7
[M+CH3COO]-	541.18460	231.6
[M+Na-2H]-	503.14542	207.1
[M]+	482.17020	222.5
[M]-	482.17130	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17803

207.3

[M+Na]+

505.15997

215.5

[M-H]-

481.16347

210.1

[M+NH4]+

500.20457

218.8

[M+K]+

521.13391

213.7

[M+H-H2O]+

465.16801

202.8

[M+HCOO]-

527.16895

210.7

[M+CH3COO]-

541.18460

231.6

[M+Na-2H]-

503.14542

207.1

[M]+

482.17020

222.5

[M]-

482.17130

222.5

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

[2a,4a,7-trihydroxy-3-(hydroxymethyl)-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

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