PubChemLite - Dehydroergosterol (C28H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H42O/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/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1

InChIKey

QSVJYFLQYMVBDR-CMNOFMQQSA-N

Compound name

(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-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]+	395.33086	205.9
[M+Na]+	417.31280	208.5
[M-H]-	393.31630	208.1
[M+NH4]+	412.35740	225.1
[M+K]+	433.28674	201.5
[M+H-H2O]+	377.32084	199.2
[M+HCOO]-	439.32178	211.9
[M+CH3COO]-	453.33743	227.0
[M+Na-2H]-	415.29825	200.2
[M]+	394.32303	200.6
[M]-	394.32413	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.33086

205.9

[M+Na]+

417.31280

208.5

[M-H]-

393.31630

208.1

[M+NH4]+

412.35740

225.1

[M+K]+

433.28674

201.5

[M+H-H2O]+

377.32084

199.2

[M+HCOO]-

439.32178

211.9

[M+CH3COO]-

453.33743

227.0

[M+Na-2H]-

415.29825

200.2

[M]+

394.32303

200.6

[M]-

394.32413

200.6

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

Dehydroergosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe