PubChemLite - Dihydronivalenol (C15H22O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO

InChI

InChI=1S/C15H22O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-12,16,18-20H,3-5H2,1-2H3/t6-,7+,9+,10+,11+,12+,13+,14+,15-/m0/s1

InChIKey

VDMKMSCUVWHDAH-RBXVCTJTSA-N

Compound name

(1S,2R,3S,5S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-one

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]+	315.14385	165.5
[M+Na]+	337.12579	175.7
[M-H]-	313.12929	169.2
[M+NH4]+	332.17039	180.9
[M+K]+	353.09973	174.5
[M+H-H2O]+	297.13383	164.4
[M+HCOO]-	359.13477	170.9
[M+CH3COO]-	373.15042	202.0
[M+Na-2H]-	335.11124	171.0
[M]+	314.13602	169.9
[M]-	314.13712	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.14385

165.5

[M+Na]+

337.12579

175.7

[M-H]-

313.12929

169.2

[M+NH4]+

332.17039

180.9

[M+K]+

353.09973

174.5

[M+H-H2O]+

297.13383

164.4

[M+HCOO]-

359.13477

170.9

[M+CH3COO]-

373.15042

202.0

[M+Na-2H]-

335.11124

171.0

[M]+

314.13602

169.9

[M]-

314.13712

169.9

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

Dihydronivalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe