PubChemLite - 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol (C29H46O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C

InChI

InChI=1S/C29H46O/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/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1

InChIKey

HLAWVOWADPNAGN-BAHZUFOISA-N

Compound name

(3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-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]+	411.36214	209.9
[M+Na]+	433.34408	211.9
[M-H]-	409.34758	211.7
[M+NH4]+	428.38868	228.6
[M+K]+	449.31802	205.0
[M+H-H2O]+	393.35212	203.7
[M+HCOO]-	455.35306	214.1
[M+CH3COO]-	469.36871	232.2
[M+Na-2H]-	431.32953	202.3
[M]+	410.35431	204.0
[M]-	410.35541	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

209.9

[M+Na]+

433.34408

211.9

[M-H]-

409.34758

211.7

[M+NH4]+

428.38868

228.6

[M+K]+

449.31802

205.0

[M+H-H2O]+

393.35212

203.7

[M+HCOO]-

455.35306

214.1

[M+CH3COO]-

469.36871

232.2

[M+Na-2H]-

431.32953

202.3

[M]+

410.35431

204.0

[M]-

410.35541

204.0

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

4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe