PubChemLite - R1-barrigenol (C30H50O6)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

InChIKey

DZVVEETZRZUXLI-UHFFFAOYSA-N

Compound name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

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]+	507.36803	214.2
[M+Na]+	529.34997	219.4
[M+NH4]+	524.39457	227.6
[M+K]+	545.32391	205.1
[M-H]-	505.35347	213.8
[M+Na-2H]-	527.33542	216.2
[M]+	506.36020	215.5
[M]-	506.36130	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.36803

214.2

[M+Na]+

529.34997

219.4

[M+NH4]+

524.39457

227.6

[M+K]+

545.32391

205.1

[M-H]-

505.35347

213.8

[M+Na-2H]-

527.33542

216.2

[M]+

506.36020

215.5

[M]-

506.36130

215.5

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

R1-barrigenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe