PubChemLite - 4alpha-methyl-5alpha-cholestan-3beta-ol (C28H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCCC(C)C

InChI

InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1

InChIKey

AMNBDMZNFAQUHN-YNHNSGJVSA-N

Compound name

(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	403.39345	210.1
[M+Na]+	425.37539	210.5
[M-H]-	401.37889	211.1
[M+NH4]+	420.41999	229.0
[M+K]+	441.34933	204.0
[M+H-H2O]+	385.38343	203.6
[M+HCOO]-	447.38437	212.4
[M+CH3COO]-	461.40002	229.9
[M+Na-2H]-	423.36084	202.0
[M]+	402.38562	202.1
[M]-	402.38672	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.39345

210.1

[M+Na]+

425.37539

210.5

[M-H]-

401.37889

211.1

[M+NH4]+

420.41999

229.0

[M+K]+

441.34933

204.0

[M+H-H2O]+

385.38343

203.6

[M+HCOO]-

447.38437

212.4

[M+CH3COO]-

461.40002

229.9

[M+Na-2H]-

423.36084

202.0

[M]+

402.38562

202.1

[M]-

402.38672

202.1

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

4alpha-methyl-5alpha-cholestan-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe