Ergosterol (C28H44O)

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[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H44O/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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

InChIKey

DNVPQKQSNYMLRS-APGDWVJJSA-N

Compound name

(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-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]+	397.346476	207.0
[M+Na]+	419.328418	208.6
[M-H]-	395.331924	208.7
[M+NH4]+	414.373023	226.0
[M+K]+	435.302358	201.8
[M+H-H2O]+	379.336460	200.5
[M+HCOO]-	441.337401	211.6
[M+CH3COO]-	455.353051	227.4
[M+Na-2H]-	417.313866	200.3
[M]+	396.33865142	200.2
[M]-	396.33974858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.346476

207.0

[M+Na]+

419.328418

208.6

[M-H]-

395.331924

208.7

[M+NH4]+

414.373023

226.0

[M+K]+

435.302358

201.8

[M+H-H2O]+

379.336460

200.5

[M+HCOO]-

441.337401

211.6

[M+CH3COO]-

455.353051

227.4

[M+Na-2H]-

417.313866

200.3

[M]+

396.33865142

200.2

[M]-

396.33974858

200.2

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

Ergosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe