5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@]23[C@@]1(CC[C@@]45[C@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C

InChI

InChI=1S/C27H42O4/c1-18(2)7-6-8-19(3)21-10-12-25-22(21,4)13-15-26-23(5)11-9-20(28)17-24(23,30-31-26)14-16-27(25,26)29-25/h14,16,18-21,28H,6-13,15,17H2,1-5H3/t19-,20+,21-,22-,23+,24-,25+,26+,27+/m1/s1

InChIKey

QFGKEMFICOJHFF-NMURLUPSSA-N

Compound name

(1S,4S,6S,9R,10R,13S,14S,17S)-10,14-dimethyl-9-[(2R)-6-methylheptan-2-yl]-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-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]+	431.315596	190.8
[M+Na]+	453.297538	196.3
[M-H]-	429.301044	199.0
[M+NH4]+	448.342143	208.5
[M+K]+	469.271478	198.5
[M+H-H2O]+	413.305580	186.5
[M+HCOO]-	475.306521	191.0
[M+CH3COO]-	489.322171	198.6
[M+Na-2H]-	451.282986	193.0
[M]+	430.30777142	195.6
[M]-	430.30886858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

190.8

[M+Na]+

453.297538

196.3

[M-H]-

429.301044

199.0

[M+NH4]+

448.342143

208.5

[M+K]+

469.271478

198.5

[M+H-H2O]+

413.305580

186.5

[M+HCOO]-

475.306521

191.0

[M+CH3COO]-

489.322171

198.6

[M+Na-2H]-

451.282986

193.0

[M]+

430.30777142

195.6

[M]-

430.30886858

195.6

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

5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe