PubChemLite - [2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate (C23H30O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)CO)O)C)O)O

InChI

InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3

InChIKey

VWIPRLLXWTUBOM-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] 2,4-dihydroxy-6-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]+	435.20134	200.7
[M+Na]+	457.18328	203.2
[M+NH4]+	452.22788	205.7
[M+K]+	473.15722	197.6
[M-H]-	433.18678	196.4
[M+Na-2H]-	455.16873	201.1
[M]+	434.19351	198.9
[M]-	434.19461	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20134

200.7

[M+Na]+

457.18328

203.2

[M+NH4]+

452.22788

205.7

[M+K]+

473.15722

197.6

[M-H]-

433.18678

196.4

[M+Na-2H]-

455.16873

201.1

[M]+

434.19351

198.9

[M]-

434.19461

198.9

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] 2,4-dihydroxy-6-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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