14alpha-methylfecosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C

InChI

InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19,21-24,30H,3,8-18H2,1-2,4-7H3/t21-,22+,23+,24-,27+,28-,29+/m1/s1

InChIKey

OOSRLXVESAEQCR-GLISWAMPSA-N

Compound name

(3S,5S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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]+	413.377776	210.8
[M+Na]+	435.359718	212.2
[M-H]-	411.363224	212.0
[M+NH4]+	430.404323	231.0
[M+K]+	451.333658	205.4
[M+H-H2O]+	395.367760	204.5
[M+HCOO]-	457.368701	213.5
[M+CH3COO]-	471.384351	231.0
[M+Na-2H]-	433.345166	203.9
[M]+	412.36995142	203.4
[M]-	412.37104858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

210.8

[M+Na]+

435.359718

212.2

[M-H]-

411.363224

212.0

[M+NH4]+

430.404323

231.0

[M+K]+

451.333658

205.4

[M+H-H2O]+

395.367760

204.5

[M+HCOO]-

457.368701

213.5

[M+CH3COO]-

471.384351

231.0

[M+Na-2H]-

433.345166

203.9

[M]+

412.36995142

203.4

[M]-

412.37104858

203.4

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

14alpha-methylfecosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe