PubChemLite - 5, 20(22)-cholestadienol (C27H44O)

Structural Information

Molecular Formula

SMILES

CC(C)CC/C=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/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/h8-9,18,21-25,28H,6-7,10-17H2,1-5H3/b19-8+/t21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

BWXPSPNRVJBBAK-WLMKBGEWSA-N

Compound name

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-6-methylhept-2-en-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]+	385.34648	204.2
[M+Na]+	407.32842	205.6
[M-H]-	383.33192	205.7
[M+NH4]+	402.37302	223.8
[M+K]+	423.30236	198.5
[M+H-H2O]+	367.33646	197.5
[M+HCOO]-	429.33740	208.7
[M+CH3COO]-	443.35305	224.0
[M+Na-2H]-	405.31387	198.1
[M]+	384.33865	196.2
[M]-	384.33975	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.2

[M+Na]+

407.32842

205.6

[M-H]-

383.33192

205.7

[M+NH4]+

402.37302

223.8

[M+K]+

423.30236

198.5

[M+H-H2O]+

367.33646

197.5

[M+HCOO]-

429.33740

208.7

[M+CH3COO]-

443.35305

224.0

[M+Na-2H]-

405.31387

198.1

[M]+

384.33865

196.2

[M]-

384.33975

196.2

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

5, 20(22)-cholestadienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe