Ns00117542 (C16H22O8)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=C)C

InChI

InChI=1S/C16H22O8/c1-6(2)8-5-4-7(3)9(17)13(8)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h4,8,10-14,16,18-20H,1,5H2,2-3H3,(H,21,22)/t8?,10-,11-,12+,13?,14-,16?/m0/s1

InChIKey

NBLRDPBCVGIEKU-WRRJTVRWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-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]+	343.138746	174.9
[M+Na]+	365.120688	179.6
[M-H]-	341.124194	176.7
[M+NH4]+	360.165293	184.4
[M+K]+	381.094628	178.7
[M+H-H2O]+	325.128730	168.9
[M+HCOO]-	387.129671	184.3
[M+CH3COO]-	401.145321	207.6
[M+Na-2H]-	363.106136	170.0
[M]+	342.13092142	172.3
[M]-	342.13201858	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.138746

174.9

[M+Na]+

365.120688

179.6

[M-H]-

341.124194

176.7

[M+NH4]+

360.165293

184.4

[M+K]+

381.094628

178.7

[M+H-H2O]+

325.128730

168.9

[M+HCOO]-

387.129671

184.3

[M+CH3COO]-

401.145321

207.6

[M+Na-2H]-

363.106136

170.0

[M]+

342.13092142

172.3

[M]-

342.13201858

172.3

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

Ns00117542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe