PubChemLite - Heliantriol c (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C=C1C)O)C)O)C)C)(C)C)O)C

InChI

InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3

InChIKey

SCAPWGHHHZEERU-UHFFFAOYSA-N

Compound name

4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol

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	213.8
[M+Na]+	481.36522	221.8
[M+NH4]+	476.40982	228.8
[M+K]+	497.33916	205.8
[M-H]-	457.36872	216.3
[M+Na-2H]-	479.35067	216.4
[M]+	458.37545	216.4
[M]-	458.37655	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

213.8

[M+Na]+

481.36522

221.8

[M+NH4]+

476.40982

228.8

[M+K]+

497.33916

205.8

[M-H]-

457.36872

216.3

[M+Na-2H]-

479.35067

216.4

[M]+

458.37545

216.4

[M]-

458.37655

216.4

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

Heliantriol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe