PubChemLite - 4alpha-methylfecosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1

InChIKey

QLDNWJOJCDIMKK-XLFBYWHPSA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-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	211.1
[M+Na]+	435.35972	212.1
[M-H]-	411.36322	212.4
[M+NH4]+	430.40432	229.6
[M+K]+	451.33366	205.3
[M+H-H2O]+	395.36776	205.0
[M+HCOO]-	457.36870	213.7
[M+CH3COO]-	471.38435	232.6
[M+Na-2H]-	433.34517	202.5
[M]+	412.36995	203.7
[M]-	412.37105	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

211.1

[M+Na]+

435.35972

212.1

[M-H]-

411.36322

212.4

[M+NH4]+

430.40432

229.6

[M+K]+

451.33366

205.3

[M+H-H2O]+

395.36776

205.0

[M+HCOO]-

457.36870

213.7

[M+CH3COO]-

471.38435

232.6

[M+Na-2H]-

433.34517

202.5

[M]+

412.36995

203.7

[M]-

412.37105

203.7

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

4alpha-methylfecosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe