PubChemLite - 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]+	397.34648	205.9
[M+Na]+	419.32842	213.6
[M+NH4]+	414.37302	217.5
[M+K]+	435.30236	203.7
[M-H]-	395.33192	208.2
[M+Na-2H]-	417.31387	206.5
[M]+	396.33865	207.8
[M]-	396.33975	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

205.9

[M+Na]+

419.32842

213.6

[M+NH4]+

414.37302

217.5

[M+K]+

435.30236

203.7

[M-H]-

395.33192

208.2

[M+Na-2H]-

417.31387

206.5

[M]+

396.33865

207.8

[M]-

396.33975

207.8

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