PubChemLite - 24-norcholesterol (C26H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C26H44O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h8,17-18,20-24,27H,6-7,9-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1

InChIKey

VQSNHPSNPFDOJF-XSLNCIIRSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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]+	373.34648	201.0
[M+Na]+	395.32842	202.5
[M-H]-	371.33192	202.6
[M+NH4]+	390.37302	221.1
[M+K]+	411.30236	196.1
[M+H-H2O]+	355.33646	194.4
[M+HCOO]-	417.33740	205.6
[M+CH3COO]-	431.35305	222.4
[M+Na-2H]-	393.31387	195.4
[M]+	372.33865	193.5
[M]-	372.33975	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.34648

201.0

[M+Na]+

395.32842

202.5

[M-H]-

371.33192

202.6

[M+NH4]+

390.37302

221.1

[M+K]+

411.30236

196.1

[M+H-H2O]+

355.33646

194.4

[M+HCOO]-

417.33740

205.6

[M+CH3COO]-

431.35305

222.4

[M+Na-2H]-

393.31387

195.4

[M]+

372.33865

193.5

[M]-

372.33975

193.5

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

24-norcholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe