PubChemLite - Ficisterol (C29H48O)

Structural Information

Molecular Formula

SMILES

CCC(C[C@@H](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)C(C)C=C

InChI

InChI=1S/C29H48O/c1-7-19(3)21(8-2)17-20(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h7,9,19-21,23-27,30H,1,8,10-18H2,2-6H3/t19?,20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

DPYKOZVWDOMMAH-CYACLDDTSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-ethyl-5-methylhept-6-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]+	413.37778	212.4
[M+Na]+	435.35972	212.5
[M-H]-	411.36322	213.3
[M+NH4]+	430.40432	230.5
[M+K]+	451.33366	205.5
[M+H-H2O]+	395.36776	205.8
[M+HCOO]-	457.36870	215.0
[M+CH3COO]-	471.38435	231.3
[M+Na-2H]-	433.34517	204.2
[M]+	412.36995	204.5
[M]-	412.37105	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

212.4

[M+Na]+

435.35972

212.5

[M-H]-

411.36322

213.3

[M+NH4]+

430.40432

230.5

[M+K]+

451.33366

205.5

[M+H-H2O]+

395.36776

205.8

[M+HCOO]-

457.36870

215.0

[M+CH3COO]-

471.38435

231.3

[M+Na-2H]-

433.34517

204.2

[M]+

412.36995

204.5

[M]-

412.37105

204.5

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

Ficisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe