PubChemLite - Stellasterol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1

InChIKey

QOXPZVASXWSKKU-UEIWAABPSA-N

Compound name

(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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]+	399.36214	207.2
[M+Na]+	421.34408	214.0
[M+NH4]+	416.38868	218.7
[M+K]+	437.31802	204.3
[M-H]-	397.34758	209.3
[M+Na-2H]-	419.32953	206.9
[M]+	398.35431	208.9
[M]-	398.35541	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.2

[M+Na]+

421.34408

214.0

[M+NH4]+

416.38868

218.7

[M+K]+

437.31802

204.3

[M-H]-

397.34758

209.3

[M+Na-2H]-

419.32953

206.9

[M]+

398.35431

208.9

[M]-

398.35541

208.9

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

Stellasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe