PubChemLite - Scalarane-17alpha-19-diol (C25H44O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3[C@]([C@@H]1CC[C@@]([C@@H]2CO)(C)O)(CCC4[C@@]3(CCCC4(C)C)C)C

InChI

InChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20+,22-,23+,24-,25+/m0/s1

InChIKey

VZNYYJUVKNBHLF-NTHWTESCSA-N

Compound name

(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-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]+	377.34142	195.3
[M+Na]+	399.32336	200.2
[M-H]-	375.32686	196.4
[M+NH4]+	394.36796	218.8
[M+K]+	415.29730	194.5
[M+H-H2O]+	359.33140	188.0
[M+HCOO]-	421.33234	197.3
[M+CH3COO]-	435.34799	201.8
[M+Na-2H]-	397.30881	196.2
[M]+	376.33359	187.4
[M]-	376.33469	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.34142

195.3

[M+Na]+

399.32336

200.2

[M-H]-

375.32686

196.4

[M+NH4]+

394.36796

218.8

[M+K]+

415.29730

194.5

[M+H-H2O]+

359.33140

188.0

[M+HCOO]-

421.33234

197.3

[M+CH3COO]-

435.34799

201.8

[M+Na-2H]-

397.30881

196.2

[M]+

376.33359

187.4

[M]-

376.33469

187.4

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

Scalarane-17alpha-19-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe