PubChemLite - Trihydroxy-dimethyl-methylene-[?]one (C15H20O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]([C@@H]2C(C3C14C(O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)O

InChI

InChI=1S/C15H20O6/c1-5-4-7(16)8-6(2)13(18)20-9(8)10-14(3,19)11(17)12-15(5,10)21-12/h5,7-12,16-17,19H,2,4H2,1,3H3/t5-,7+,8+,9?,10?,11-,12?,14-,15?/m0/s1

InChIKey

NSRWQIVHSDOBCB-HUPZCCMJSA-N

Compound name

(2S,4R,5R,11S,12S)-4,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-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]+	297.13326	156.2
[M+Na]+	319.11520	165.5
[M-H]-	295.11870	162.7
[M+NH4]+	314.15980	171.6
[M+K]+	335.08914	164.3
[M+H-H2O]+	279.12324	155.7
[M+HCOO]-	341.12418	165.1
[M+CH3COO]-	355.13983	167.1
[M+Na-2H]-	317.10065	158.4
[M]+	296.12543	157.8
[M]-	296.12653	157.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.13326

156.2

[M+Na]+

319.11520

165.5

[M-H]-

295.11870

162.7

[M+NH4]+

314.15980

171.6

[M+K]+

335.08914

164.3

[M+H-H2O]+

279.12324

155.7

[M+HCOO]-

341.12418

165.1

[M+CH3COO]-

355.13983

167.1

[M+Na-2H]-

317.10065

158.4

[M]+

296.12543

157.8

[M]-

296.12653

157.8

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

Trihydroxy-dimethyl-methylene-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe