PubChemLite - Ns00117746 (C16H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2(CCC1(C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)C

InChI

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

InChIKey

VVWUPIMWCSAYJM-IVSAUMCASA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2,2,4-trimethyl-3-oxo-1-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	171.9
[M+Na]+	367.13635	179.2
[M-H]-	343.13985	173.6
[M+NH4]+	362.18095	192.5
[M+K]+	383.11029	177.7
[M+H-H2O]+	327.14439	171.9
[M+HCOO]-	389.14533	181.4
[M+CH3COO]-	403.16098	203.7
[M+Na-2H]-	365.12180	173.2
[M]+	344.14658	172.8
[M]-	344.14768	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.15441

171.9

[M+Na]+

367.13635

179.2

[M-H]-

343.13985

173.6

[M+NH4]+

362.18095

192.5

[M+K]+

383.11029

177.7

[M+H-H2O]+

327.14439

171.9

[M+HCOO]-

389.14533

181.4

[M+CH3COO]-

403.16098

203.7

[M+Na-2H]-

365.12180

173.2

[M]+

344.14658

172.8

[M]-

344.14768

172.8

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

Ns00117746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe