Ns00117274 (C16H24O8)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12C[C@@H]1C(C(=O)C2)(C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H24O8/c1-6(2)16-4-7(16)15(3,8(17)5-16)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)/t7-,9+,10+,11-,12+,14?,15?,16+/m1/s1

InChIKey

BMPWRVNLYWBHGK-ZNJAXHRXSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,5S)-2-methyl-3-oxo-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]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]+	345.154406	169.6
[M+Na]+	367.136348	177.5
[M-H]-	343.139854	173.3
[M+NH4]+	362.180953	181.3
[M+K]+	383.110288	176.0
[M+H-H2O]+	327.144390	168.7
[M+HCOO]-	389.145331	178.2
[M+CH3COO]-	403.160981	207.7
[M+Na-2H]-	365.121796	169.4
[M]+	344.14658142	173.8
[M]-	344.14767858	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.154406

169.6

[M+Na]+

367.136348

177.5

[M-H]-

343.139854

173.3

[M+NH4]+

362.180953

181.3

[M+K]+

383.110288

176.0

[M+H-H2O]+

327.144390

168.7

[M+HCOO]-

389.145331

178.2

[M+CH3COO]-

403.160981

207.7

[M+Na-2H]-

365.121796

169.4

[M]+

344.14658142

173.8

[M]-

344.14767858

173.8

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

Ns00117274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe