PubChemLite - Ns00117285 (C16H24O7)

Structural Information

Molecular Formula

SMILES

CC1=CCC(CC1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=C)C

InChI

InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1

InChIKey

BVXOWZPSSZQRID-FVMLSKNMSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid

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]+	329.15948	174.8
[M+Na]+	351.14142	178.5
[M-H]-	327.14492	176.2
[M+NH4]+	346.18602	184.7
[M+K]+	367.11536	177.3
[M+H-H2O]+	311.14946	168.7
[M+HCOO]-	373.15040	183.8
[M+CH3COO]-	387.16605	204.2
[M+Na-2H]-	349.12687	170.2
[M]+	328.15165	170.9
[M]-	328.15275	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.15948

174.8

[M+Na]+

351.14142

178.5

[M-H]-

327.14492

176.2

[M+NH4]+

346.18602

184.7

[M+K]+

367.11536

177.3

[M+H-H2O]+

311.14946

168.7

[M+HCOO]-

373.15040

183.8

[M+CH3COO]-

387.16605

204.2

[M+Na-2H]-

349.12687

170.2

[M]+

328.15165

170.9

[M]-

328.15275

170.9

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

Ns00117285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe