PubChemLite - (5z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylic acid (C16H22O11)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O

InChI

InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2-

InChIKey

PNMNSRMFRJNZFD-KXFIGUGUSA-N

Compound name

(5Z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-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	184.8
[M+Na]+	413.10542	187.8
[M-H]-	389.10892	184.4
[M+NH4]+	408.15002	189.2
[M+K]+	429.07936	188.6
[M+H-H2O]+	373.11346	178.0
[M+HCOO]-	435.11440	190.7
[M+CH3COO]-	449.13005	211.8
[M+Na-2H]-	411.09087	180.5
[M]+	390.11565	183.7
[M]-	390.11675	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.12348

184.8

[M+Na]+

413.10542

187.8

[M-H]-

389.10892

184.4

[M+NH4]+

408.15002

189.2

[M+K]+

429.07936

188.6

[M+H-H2O]+

373.11346

178.0

[M+HCOO]-

435.11440

190.7

[M+CH3COO]-

449.13005

211.8

[M+Na-2H]-

411.09087

180.5

[M]+

390.11565

183.7

[M]-

390.11675

183.7

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

(5z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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