PubChemLite - Lebanus cedra (C29H52O3)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C

InChI

InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3

InChIKey

VGSSUFQMXBFFTM-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-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]+	449.39891	219.0
[M+Na]+	471.38085	219.0
[M-H]-	447.38435	217.2
[M+NH4]+	466.42545	236.6
[M+K]+	487.35479	213.2
[M+H-H2O]+	431.38889	214.4
[M+HCOO]-	493.38983	217.2
[M+CH3COO]-	507.40548	233.2
[M+Na-2H]-	469.36630	211.0
[M]+	448.39108	211.1
[M]-	448.39218	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.39891

219.0

[M+Na]+

471.38085

219.0

[M-H]-

447.38435

217.2

[M+NH4]+

466.42545

236.6

[M+K]+

487.35479

213.2

[M+H-H2O]+

431.38889

214.4

[M+HCOO]-

493.38983

217.2

[M+CH3COO]-

507.40548

233.2

[M+Na-2H]-

469.36630

211.0

[M]+

448.39108

211.1

[M]-

448.39218

211.1

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

Lebanus cedra

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe