PubChemLite - (17e)-cheilanthenediol (C25H44O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CO)/CC[C@H]1[C@@]2(CCC3[C@@](C2CC[C@]1(C)O)(CCCC3(C)C)C)C

InChI

InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12+/t19?,20?,21-,23-,24+,25-/m0/s1

InChIKey

PDRNQNQJDMLWPU-YBWUIBAASA-N

Compound name

(1S,2S,4bS,10aR)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-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	196.0
[M+Na]+	399.32336	199.3
[M-H]-	375.32686	196.1
[M+NH4]+	394.36796	216.8
[M+K]+	415.29730	194.0
[M+H-H2O]+	359.33140	190.8
[M+HCOO]-	421.33234	200.6
[M+CH3COO]-	435.34799	219.0
[M+Na-2H]-	397.30881	195.0
[M]+	376.33359	189.9
[M]-	376.33469	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.34142

196.0

[M+Na]+

399.32336

199.3

[M-H]-

375.32686

196.1

[M+NH4]+

394.36796

216.8

[M+K]+

415.29730

194.0

[M+H-H2O]+

359.33140

190.8

[M+HCOO]-

421.33234

200.6

[M+CH3COO]-

435.34799

219.0

[M+Na-2H]-

397.30881

195.0

[M]+

376.33359

189.9

[M]-

376.33469

189.9

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

(17e)-cheilanthenediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe