PubChemLite - Ascr#4 (C18H32O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1

InChIKey

HFJWZOCWIUZTNY-WLJKUCSMSA-N

Compound name

(5R)-5-[(2R,3R,5R,6S)-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

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]+	409.20683	194.8
[M+Na]+	431.18877	196.1
[M-H]-	407.19227	194.9
[M+NH4]+	426.23337	199.3
[M+K]+	447.16271	197.8
[M+H-H2O]+	391.19681	187.8
[M+HCOO]-	453.19775	199.5
[M+CH3COO]-	467.21340	218.8
[M+Na-2H]-	429.17422	188.9
[M]+	408.19900	194.7
[M]-	408.20010	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20683

194.8

[M+Na]+

431.18877

196.1

[M-H]-

407.19227

194.9

[M+NH4]+

426.23337

199.3

[M+K]+

447.16271

197.8

[M+H-H2O]+

391.19681

187.8

[M+HCOO]-

453.19775

199.5

[M+CH3COO]-

467.21340

218.8

[M+Na-2H]-

429.17422

188.9

[M]+

408.19900

194.7

[M]-

408.20010

194.7

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

Ascr#4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe