PubChemLite - Patinosterol (C27H46O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H46O/c1-6-18(2)7-8-19(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/h7-8,18-25,28H,6,9-17H2,1-5H3/b8-7+/t18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

MQDWBAYFXRRHRX-BPTFOWNUSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-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]+	387.36214	205.6
[M+Na]+	409.34408	205.9
[M-H]-	385.34758	206.5
[M+NH4]+	404.38868	224.9
[M+K]+	425.31802	198.9
[M+H-H2O]+	369.35212	198.9
[M+HCOO]-	431.35306	208.5
[M+CH3COO]-	445.36871	224.4
[M+Na-2H]-	407.32953	198.5
[M]+	386.35431	196.1
[M]-	386.35541	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

205.6

[M+Na]+

409.34408

205.9

[M-H]-

385.34758

206.5

[M+NH4]+

404.38868

224.9

[M+K]+

425.31802

198.9

[M+H-H2O]+

369.35212

198.9

[M+HCOO]-

431.35306

208.5

[M+CH3COO]-

445.36871

224.4

[M+Na-2H]-

407.32953

198.5

[M]+

386.35431

196.1

[M]-

386.35541

196.1

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

Patinosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe