23-dehydrocampestanol (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C(\C)/C(C)C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H48O/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/h7,18,20-26,29H,8-17H2,1-6H3/b19-7+/t20-,21?,22+,23?,24?,25?,26?,27+,28-/m1/s1

InChIKey

ICOBDHPNAUQIMP-XYVHAVRISA-N

Compound name

(3S,10S,13R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	401.377776	209.5
[M+Na]+	423.359718	209.1
[M-H]-	399.363224	210.2
[M+NH4]+	418.404323	228.1
[M+K]+	439.333658	202.5
[M+H-H2O]+	383.367760	203.2
[M+HCOO]-	445.368701	211.0
[M+CH3COO]-	459.384351	228.2
[M+Na-2H]-	421.345166	200.8
[M]+	400.36995142	199.7
[M]-	400.37104858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.377776

209.5

[M+Na]+

423.359718

209.1

[M-H]-

399.363224

210.2

[M+NH4]+

418.404323

228.1

[M+K]+

439.333658

202.5

[M+H-H2O]+

383.367760

203.2

[M+HCOO]-

445.368701

211.0

[M+CH3COO]-

459.384351

228.2

[M+Na-2H]-

421.345166

200.8

[M]+

400.36995142

199.7

[M]-

400.37104858

199.7

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

23-dehydrocampestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe