PubChemLite - 19-norcholestanol (C26H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@@H](C4)O)C

InChI

InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1

InChIKey

YPUSVPPKDFWEHB-PDCPANKYSA-N

Compound name

(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[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]+	375.36214	202.7
[M+Na]+	397.34408	201.9
[M-H]-	373.34758	203.5
[M+NH4]+	392.38868	220.5
[M+K]+	413.31802	195.6
[M+H-H2O]+	357.35212	195.9
[M+HCOO]-	419.35306	205.8
[M+CH3COO]-	433.36871	223.2
[M+Na-2H]-	395.32953	195.0
[M]+	374.35431	193.3
[M]-	374.35541	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.36214

202.7

[M+Na]+

397.34408

201.9

[M-H]-

373.34758

203.5

[M+NH4]+

392.38868

220.5

[M+K]+

413.31802

195.6

[M+H-H2O]+

357.35212

195.9

[M+HCOO]-

419.35306

205.8

[M+CH3COO]-

433.36871

223.2

[M+Na-2H]-

395.32953

195.0

[M]+

374.35431

193.3

[M]-

374.35541

193.3

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

19-norcholestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe