PubChemLite - X5y33qx913 (C19H20O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@]23C(=O)C4=C([C@H]([C@]2(O3)[C@H]([C@@]1(C(=O)C5C(O5)C)O)O)O)C(=CC=C4)O)O

InChI

InChI=1S/C19H20O9/c1-6-12(21)18-13(22)8-4-3-5-9(20)10(8)14(23)19(18,28-18)16(25)17(6,26)15(24)11-7(2)27-11/h3-7,11-12,14,16,20-21,23,25-26H,1-2H3/t6-,7?,11?,12-,14-,16+,17-,18+,19+/m1/s1

InChIKey

ZGZVMKCZHDIFQA-ZHOLQEHSSA-N

Compound name

(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-pentahydroxy-13-methyl-12-(3-methyloxirane-2-carbonyl)-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-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]+	393.11800	184.8
[M+Na]+	415.09994	193.3
[M-H]-	391.10344	191.0
[M+NH4]+	410.14454	188.2
[M+K]+	431.07388	195.1
[M+H-H2O]+	375.10798	183.0
[M+HCOO]-	437.10892	187.2
[M+CH3COO]-	451.12457	222.8
[M+Na-2H]-	413.08539	187.3
[M]+	392.11017	193.2
[M]-	392.11127	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.11800

184.8

[M+Na]+

415.09994

193.3

[M-H]-

391.10344

191.0

[M+NH4]+

410.14454

188.2

[M+K]+

431.07388

195.1

[M+H-H2O]+

375.10798

183.0

[M+HCOO]-

437.10892

187.2

[M+CH3COO]-

451.12457

222.8

[M+Na-2H]-

413.08539

187.3

[M]+

392.11017

193.2

[M]-

392.11127

193.2

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

X5y33qx913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe