PubChemLite - Ergosterol peroxide (C28H44O3)

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]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

InChI

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1

InChIKey

VXOZCESVZIRHCJ-KGHQQZOUSA-N

Compound name

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-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]+	429.33632	204.2
[M+Na]+	451.31826	204.3
[M-H]-	427.32176	203.5
[M+NH4]+	446.36286	224.6
[M+K]+	467.29220	200.6
[M+H-H2O]+	411.32630	194.8
[M+HCOO]-	473.32724	199.1
[M+CH3COO]-	487.34289	208.2
[M+Na-2H]-	449.30371	203.8
[M]+	428.32849	201.7
[M]-	428.32959	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

204.2

[M+Na]+

451.31826

204.3

[M-H]-

427.32176

203.5

[M+NH4]+

446.36286

224.6

[M+K]+

467.29220

200.6

[M+H-H2O]+

411.32630

194.8

[M+HCOO]-

473.32724

199.1

[M+CH3COO]-

487.34289

208.2

[M+Na-2H]-

449.30371

203.8

[M]+

428.32849

201.7

[M]-

428.32959

201.7

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

Ergosterol peroxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe