PubChemLite - Pentahydroxy-methyl-methylene-[?]one (C14H18O8)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](C2C3(C1C4[C@@H]([C@@H](CC3(O)O)O)C(=C)C(=O)O4)O2)O)O

InChI

InChI=1S/C14H18O8/c1-4-6-5(15)3-13(19,20)14-8(7(6)21-11(4)17)12(2,18)9(16)10(14)22-14/h5-10,15-16,18-20H,1,3H2,2H3/t5-,6-,7?,8?,9+,10?,12+,14?/m1/s1

InChIKey

DKSHJCYHSFEHJR-XOYDDUNKSA-N

Compound name

(4R,5R,11S,12S)-2,2,4,11,12-pentahydroxy-11-methyl-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]+	315.10744	157.0
[M+Na]+	337.08938	166.2
[M-H]-	313.09288	161.2
[M+NH4]+	332.13398	171.9
[M+K]+	353.06332	165.4
[M+H-H2O]+	297.09742	157.8
[M+HCOO]-	359.09836	163.1
[M+CH3COO]-	373.11401	200.8
[M+Na-2H]-	335.07483	161.2
[M]+	314.09961	158.9
[M]-	314.10071	158.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.10744

157.0

[M+Na]+

337.08938

166.2

[M-H]-

313.09288

161.2

[M+NH4]+

332.13398

171.9

[M+K]+

353.06332

165.4

[M+H-H2O]+

297.09742

157.8

[M+HCOO]-

359.09836

163.1

[M+CH3COO]-

373.11401

200.8

[M+Na-2H]-

335.07483

161.2

[M]+

314.09961

158.9

[M]-

314.10071

158.9

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

Pentahydroxy-methyl-methylene-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe