PubChemLite - 4725-51-3 (C19H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@H]1[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@@]4([C@H]3CC2)C)O)O)O

InChI

InChI=1S/C19H32O3/c1-17-7-3-4-14(17)13-10-16(21)19(22)11-12(20)5-9-18(19,2)15(13)6-8-17/h12-16,20-22H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,18+,19-/m0/s1

InChIKey

IFRIPYPBJCUNAG-OTMXHXQLSA-N

Compound name

(3S,5R,6R,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

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]+	309.24242	178.7
[M+Na]+	331.22436	183.4
[M-H]-	307.22786	179.0
[M+NH4]+	326.26896	202.1
[M+K]+	347.19830	177.2
[M+H-H2O]+	291.23240	173.7
[M+HCOO]-	353.23334	183.7
[M+CH3COO]-	367.24899	186.4
[M+Na-2H]-	329.20981	179.2
[M]+	308.23459	169.2
[M]-	308.23569	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.24242

178.7

[M+Na]+

331.22436

183.4

[M-H]-

307.22786

179.0

[M+NH4]+

326.26896

202.1

[M+K]+

347.19830

177.2

[M+H-H2O]+

291.23240

173.7

[M+HCOO]-

353.23334

183.7

[M+CH3COO]-

367.24899

186.4

[M+Na-2H]-

329.20981

179.2

[M]+

308.23459

169.2

[M]-

308.23569

169.2

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

4725-51-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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