PubChemLite - 22alpha-hydroxyerythrodiol (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)CO)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3

InChIKey

YXTURDGNXCWFHX-UHFFFAOYSA-N

Compound name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-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]+	459.38328	214.2
[M+Na]+	481.36522	219.9
[M-H]-	457.36872	214.3
[M+NH4]+	476.40982	236.3
[M+K]+	497.33916	213.2
[M+H-H2O]+	441.37326	204.8
[M+HCOO]-	503.37420	211.0
[M+CH3COO]-	517.38985	218.6
[M+Na-2H]-	479.35067	214.2
[M]+	458.37545	206.6
[M]-	458.37655	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

214.2

[M+Na]+

481.36522

219.9

[M-H]-

457.36872

214.3

[M+NH4]+

476.40982

236.3

[M+K]+

497.33916

213.2

[M+H-H2O]+

441.37326

204.8

[M+HCOO]-

503.37420

211.0

[M+CH3COO]-

517.38985

218.6

[M+Na-2H]-

479.35067

214.2

[M]+

458.37545

206.6

[M]-

458.37655

206.6

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

22alpha-hydroxyerythrodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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