PubChemLite - 7-dehydrocholesterol 5,6-oxide (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey

HQJPDAPYXZGRSF-RMXJHBPESA-N

Compound name

(1S,2R,5S,7S,9R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-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]+	401.34142	200.4
[M+Na]+	423.32336	204.8
[M-H]-	399.32686	204.8
[M+NH4]+	418.36796	215.5
[M+K]+	439.29730	201.2
[M+H-H2O]+	383.33140	194.6
[M+HCOO]-	445.33234	202.7
[M+CH3COO]-	459.34799	206.8
[M+Na-2H]-	421.30881	197.9
[M]+	400.33359	200.1
[M]-	400.33469	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

200.4

[M+Na]+

423.32336

204.8

[M-H]-

399.32686

204.8

[M+NH4]+

418.36796

215.5

[M+K]+

439.29730

201.2

[M+H-H2O]+

383.33140

194.6

[M+HCOO]-

445.33234

202.7

[M+CH3COO]-

459.34799

206.8

[M+Na-2H]-

421.30881

197.9

[M]+

400.33359

200.1

[M]-

400.33469

200.1

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

7-dehydrocholesterol 5,6-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe