PubChemLite - (5x,6x)-5,6-epoxyergosta-7,22-dien-3-ol (C28H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+

InChIKey

KVMYKLHJBYIOKD-BQYQJAHWSA-N

Compound name

15-[(E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-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]+	413.34142	202.8
[M+Na]+	435.32336	206.7
[M-H]-	411.32686	207.0
[M+NH4]+	430.36796	217.4
[M+K]+	451.29730	203.0
[M+H-H2O]+	395.33140	197.5
[M+HCOO]-	457.33234	204.0
[M+CH3COO]-	471.34799	208.7
[M+Na-2H]-	433.30881	198.9
[M]+	412.33359	201.5
[M]-	412.33469	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

202.8

[M+Na]+

435.32336

206.7

[M-H]-

411.32686

207.0

[M+NH4]+

430.36796

217.4

[M+K]+

451.29730

203.0

[M+H-H2O]+

395.33140

197.5

[M+HCOO]-

457.33234

204.0

[M+CH3COO]-

471.34799

208.7

[M+Na-2H]-

433.30881

198.9

[M]+

412.33359

201.5

[M]-

412.33469

201.5

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

(5x,6x)-5,6-epoxyergosta-7,22-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe