PubChemLite - Ns00117775 (C16H24O8)

Structural Information

Molecular Formula

SMILES

CC12CCC(C1)C(C2=O)(C)COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H24O8/c1-15-4-3-7(5-15)16(2,14(15)22)6-23-13-10(19)8(17)9(18)11(24-13)12(20)21/h7-11,13,17-19H,3-6H2,1-2H3,(H,20,21)/t7?,8-,9-,10+,11-,13?,15?,16?/m0/s1

InChIKey

WUUFOFXDXHAZSG-ZNYBNKCLSA-N

Compound name

(2S,3S,4S,5R)-6-[(2,4-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methoxy]-3,4,5-trihydroxyoxane-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	173.9
[M+Na]+	367.13635	179.9
[M-H]-	343.13985	175.2
[M+NH4]+	362.18095	192.5
[M+K]+	383.11029	178.4
[M+H-H2O]+	327.14439	172.9
[M+HCOO]-	389.14533	183.4
[M+CH3COO]-	403.16098	203.8
[M+Na-2H]-	365.12180	173.4
[M]+	344.14658	174.0
[M]-	344.14768	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.15441

173.9

[M+Na]+

367.13635

179.9

[M-H]-

343.13985

175.2

[M+NH4]+

362.18095

192.5

[M+K]+

383.11029

178.4

[M+H-H2O]+

327.14439

172.9

[M+HCOO]-

389.14533

183.4

[M+CH3COO]-

403.16098

203.8

[M+Na-2H]-

365.12180

173.4

[M]+

344.14658

174.0

[M]-

344.14768

174.0

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

Ns00117775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe