PubChemLite - (3beta,22e,24r)-23-methylergosta-5,7,22-trien-3-ol (C29H46O)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C(=C/C(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)/C

InChI

InChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+

InChIKey

MNBTWOPOWPOHGH-KNTRCKAVSA-N

Compound name

10,13-dimethyl-17-[(E)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-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	210.7
[M+Na]+	433.34408	211.6
[M-H]-	409.34758	212.2
[M+NH4]+	428.38868	229.1
[M+K]+	449.31802	205.2
[M+H-H2O]+	393.35212	204.5
[M+HCOO]-	455.35306	213.9
[M+CH3COO]-	469.36871	231.2
[M+Na-2H]-	431.32953	202.5
[M]+	410.35431	203.7
[M]-	410.35541	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

210.7

[M+Na]+

433.34408

211.6

[M-H]-

409.34758

212.2

[M+NH4]+

428.38868

229.1

[M+K]+

449.31802

205.2

[M+H-H2O]+

393.35212

204.5

[M+HCOO]-

455.35306

213.9

[M+CH3COO]-

469.36871

231.2

[M+Na-2H]-

431.32953

202.5

[M]+

410.35431

203.7

[M]-

410.35541

203.7

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

(3beta,22e,24r)-23-methylergosta-5,7,22-trien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe