PubChemLite - Chembl5281318 (C30H42O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1CC2=CC(=C(C(=C2)O)O)[C@]3(CCCC3(C)C)C)O)O)[C@]4(CCCC4(C)C)C

InChI

InChI=1S/C30H42O4/c1-18-14-21(29(6)12-8-10-27(29,2)3)26(34)24(32)20(18)15-19-16-22(25(33)23(31)17-19)30(7)13-9-11-28(30,4)5/h14,16-17,31-34H,8-13,15H2,1-7H3/t29-,30-/m1/s1

InChIKey

MCXRIDOZKCUBHM-LOYHVIPDSA-N

Compound name

3-[[3,4-dihydroxy-5-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]methyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

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]+	467.31560	206.5
[M+Na]+	489.29754	214.8
[M-H]-	465.30104	215.5
[M+NH4]+	484.34214	224.8
[M+K]+	505.27148	208.4
[M+H-H2O]+	449.30558	202.7
[M+HCOO]-	511.30652	218.9
[M+CH3COO]-	525.32217	231.3
[M+Na-2H]-	487.28299	201.6
[M]+	466.30777	206.6
[M]-	466.30887	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31560

206.5

[M+Na]+

489.29754

214.8

[M-H]-

465.30104

215.5

[M+NH4]+

484.34214

224.8

[M+K]+

505.27148

208.4

[M+H-H2O]+

449.30558

202.7

[M+HCOO]-

511.30652

218.9

[M+CH3COO]-

525.32217

231.3

[M+Na-2H]-

487.28299

201.6

[M]+

466.30777

206.6

[M]-

466.30887

206.6

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

Chembl5281318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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