PubChemLite - Stigmast-5-en-3beta-ol-21(24)-olide (C29H46O3)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CC[C@@H](C(=O)O1)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C

InChI

InChI=1S/C29H46O3/c1-6-29(18(2)3)16-12-22(26(31)32-29)24-10-9-23-21-8-7-19-17-20(30)11-14-27(19,4)25(21)13-15-28(23,24)5/h7,18,20-25,30H,6,8-17H2,1-5H3/t20-,21?,22+,23?,24?,25?,27-,28-,29-/m0/s1

InChIKey

FNGDHBDITJLZSE-AZWIVWEISA-N

Compound name

(3R,6S)-6-ethyl-3-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-propan-2-yloxan-2-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]+	443.35198	213.3
[M+Na]+	465.33392	215.3
[M-H]-	441.33742	218.3
[M+NH4]+	460.37852	230.8
[M+K]+	481.30786	210.1
[M+H-H2O]+	425.34196	205.2
[M+HCOO]-	487.34290	214.3
[M+CH3COO]-	501.35855	218.5
[M+Na-2H]-	463.31937	207.6
[M]+	442.34415	204.8
[M]-	442.34525	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

213.3

[M+Na]+

465.33392

215.3

[M-H]-

441.33742

218.3

[M+NH4]+

460.37852

230.8

[M+K]+

481.30786

210.1

[M+H-H2O]+

425.34196

205.2

[M+HCOO]-

487.34290

214.3

[M+CH3COO]-

501.35855

218.5

[M+Na-2H]-

463.31937

207.6

[M]+

442.34415

204.8

[M]-

442.34525

204.8

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

Stigmast-5-en-3beta-ol-21(24)-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe