1alpha,2alpha-epoxycholesta-4,6-dien-3-one (C27H40O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)[C@H]5[C@@H]([C@]34C)O5)C

InChI

InChI=1S/C27H40O2/c1-16(2)7-6-8-17(3)20-11-12-21-19-10-9-18-15-23(28)24-25(29-24)27(18,5)22(19)13-14-26(20,21)4/h9-10,15-17,19-22,24-25H,6-8,11-14H2,1-5H3/t17-,19+,20-,21+,22+,24+,25+,26-,27+/m1/s1

InChIKey

HOSZMOQCLZCHTD-MOXRGVOBSA-N

Compound name

(1S,2R,3R,5R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

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]+	397.310106	200.8
[M+Na]+	419.292048	206.8
[M-H]-	395.295554	206.3
[M+NH4]+	414.336653	215.4
[M+K]+	435.265988	202.2
[M+H-H2O]+	379.300090	194.5
[M+HCOO]-	441.301031	206.0
[M+CH3COO]-	455.316681	208.0
[M+Na-2H]-	417.277496	198.1
[M]+	396.30228142	202.5
[M]-	396.30337858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.310106

200.8

[M+Na]+

419.292048

206.8

[M-H]-

395.295554

206.3

[M+NH4]+

414.336653

215.4

[M+K]+

435.265988

202.2

[M+H-H2O]+

379.300090

194.5

[M+HCOO]-

441.301031

206.0

[M+CH3COO]-

455.316681

208.0

[M+Na-2H]-

417.277496

198.1

[M]+

396.30228142

202.5

[M]-

396.30337858

202.5

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

1alpha,2alpha-epoxycholesta-4,6-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe