Ns00117759 (C16H24O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H24O8/c1-6-7-4-16(7,5-8(6)17)15(2,3)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t6-,7-,9+,10+,11-,12+,14?,16-/m1/s1

InChIKey

WHRPFNIQYJHGRX-PWKOIPFUSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(1R,4R,5R)-4-methyl-3-oxo-1-bicyclo[3.1.0]hexanyl]propan-2-yloxy]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]+	345.154406	169.9
[M+Na]+	367.136348	177.5
[M-H]-	343.139854	173.5
[M+NH4]+	362.180953	179.8
[M+K]+	383.110288	175.2
[M+H-H2O]+	327.144390	168.2
[M+HCOO]-	389.145331	178.4
[M+CH3COO]-	403.160981	207.6
[M+Na-2H]-	365.121796	170.8
[M]+	344.14658142	173.7
[M]-	344.14767858	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.154406

169.9

[M+Na]+

367.136348

177.5

[M-H]-

343.139854

173.5

[M+NH4]+

362.180953

179.8

[M+K]+

383.110288

175.2

[M+H-H2O]+

327.144390

168.2

[M+HCOO]-

389.145331

178.4

[M+CH3COO]-

403.160981

207.6

[M+Na-2H]-

365.121796

170.8

[M]+

344.14658142

173.7

[M]-

344.14767858

173.7

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

Ns00117759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe