PubChemLite - Deacetylasperulosidic acid (C16H22O11)

Structural Information

Molecular Formula

SMILES

C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO

InChI

InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1

InChIKey

ZVXWFPTVHBWJOU-YYFGDFGFSA-N

Compound name

(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-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]+	391.12348	184.4
[M+Na]+	413.10542	189.0
[M+NH4]+	408.15002	185.7
[M+K]+	429.07936	193.1
[M-H]-	389.10892	183.2
[M+Na-2H]-	411.09087	178.5
[M]+	390.11565	183.8
[M]-	390.11675	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.12348

184.4

[M+Na]+

413.10542

189.0

[M+NH4]+

408.15002

185.7

[M+K]+

429.07936

193.1

[M-H]-

389.10892

183.2

[M+Na-2H]-

411.09087

178.5

[M]+

390.11565

183.8

[M]-

390.11675

183.8

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

Deacetylasperulosidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe