PubChemLite - Leucisterol (C29H48O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](/C=C/[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C

InChI

InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1

InChIKey

RFCDBEXZIQZKRG-WSCQTVFPSA-N

Compound name

(3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	429.37270	215.3
[M+Na]+	451.35464	215.6
[M-H]-	427.35814	215.0
[M+NH4]+	446.39924	232.3
[M+K]+	467.32858	208.9
[M+H-H2O]+	411.36268	209.9
[M+HCOO]-	473.36362	216.1
[M+CH3COO]-	487.37927	230.1
[M+Na-2H]-	449.34009	209.8
[M]+	428.36487	207.5
[M]-	428.36597	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

215.3

[M+Na]+

451.35464

215.6

[M-H]-

427.35814

215.0

[M+NH4]+

446.39924

232.3

[M+K]+

467.32858

208.9

[M+H-H2O]+

411.36268

209.9

[M+HCOO]-

473.36362

216.1

[M+CH3COO]-

487.37927

230.1

[M+Na-2H]-

449.34009

209.8

[M]+

428.36487

207.5

[M]-

428.36597

207.5

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

Leucisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe