PubChemLite - Heliantriol b1 (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2[C@H]3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)CO)O)C)C)(C)C)O)C

InChI

InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1

InChIKey

JLWXUZXYUMVXPU-GFNMRPMFSA-N

Compound name

(3S,6aR,6aR,6bR,8S,8aS,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-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	214.9
[M+Na]+	481.36522	219.3
[M-H]-	457.36872	214.4
[M+NH4]+	476.40982	235.2
[M+K]+	497.33916	212.0
[M+H-H2O]+	441.37326	206.4
[M+HCOO]-	503.37420	210.2
[M+CH3COO]-	517.38985	218.7
[M+Na-2H]-	479.35067	212.4
[M]+	458.37545	204.8
[M]-	458.37655	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

214.9

[M+Na]+

481.36522

219.3

[M-H]-

457.36872

214.4

[M+NH4]+

476.40982

235.2

[M+K]+

497.33916

212.0

[M+H-H2O]+

441.37326

206.4

[M+HCOO]-

503.37420

210.2

[M+CH3COO]-

517.38985

218.7

[M+Na-2H]-

479.35067

212.4

[M]+

458.37545

204.8

[M]-

458.37655

204.8

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

Heliantriol b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe