PubChemLite - (5alpha)-cholest-1-en-3-one (C27H44O)

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@@]3(C=CC(=O)C4)C)C

InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,18-20,22-25H,6-12,14,16-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

IIPHPVVRBVBREZ-UXIWKSIVSA-N

Compound name

(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	385.34648	203.7
[M+Na]+	407.32842	205.4
[M-H]-	383.33192	206.5
[M+NH4]+	402.37302	223.8
[M+K]+	423.30236	199.0
[M+H-H2O]+	367.33646	196.5
[M+HCOO]-	429.33740	209.7
[M+CH3COO]-	443.35305	227.0
[M+Na-2H]-	405.31387	197.9
[M]+	384.33865	197.5
[M]-	384.33975	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

203.7

[M+Na]+

407.32842

205.4

[M-H]-

383.33192

206.5

[M+NH4]+

402.37302

223.8

[M+K]+

423.30236

199.0

[M+H-H2O]+

367.33646

196.5

[M+HCOO]-

429.33740

209.7

[M+CH3COO]-

443.35305

227.0

[M+Na-2H]-

405.31387

197.9

[M]+

384.33865

197.5

[M]-

384.33975

197.5

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

(5alpha)-cholest-1-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe