PubChemLite - Ns00117399 (C16H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(C2OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)(C1=O)C)C

InChI

InChI=1S/C16H24O8/c1-15(2)6-4-5-16(3,14(15)22)11(6)24-13-9(19)7(17)8(18)10(23-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7-,8-,9+,10-,11?,13?,16?/m0/s1

InChIKey

HQALKTAKXYTNKL-BTARYMNBSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1,3,3-trimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)oxy]oxane-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]+	345.15441	173.0
[M+Na]+	367.13635	179.8
[M-H]-	343.13985	174.7
[M+NH4]+	362.18095	191.8
[M+K]+	383.11029	178.4
[M+H-H2O]+	327.14439	172.4
[M+HCOO]-	389.14533	182.4
[M+CH3COO]-	403.16098	205.3
[M+Na-2H]-	365.12180	172.1
[M]+	344.14658	173.6
[M]-	344.14768	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.15441

173.0

[M+Na]+

367.13635

179.8

[M-H]-

343.13985

174.7

[M+NH4]+

362.18095

191.8

[M+K]+

383.11029

178.4

[M+H-H2O]+

327.14439

172.4

[M+HCOO]-

389.14533

182.4

[M+CH3COO]-

403.16098

205.3

[M+Na-2H]-

365.12180

172.1

[M]+

344.14658

173.6

[M]-

344.14768

173.6

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

Ns00117399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe