PubChemLite - Chembl9301 (C20H25NO8)

Structural Information

Molecular Formula

SMILES

C/C(=C\C1=CC(=C(C=C1)OCC=C)O)/C(=O)N[C@@H]2[C@@H]([C@H]([C@@H]3[C@H]([C@@H]2O)OCO3)O)O

InChI

InChI=1S/C20H25NO8/c1-3-6-27-13-5-4-11(8-12(13)22)7-10(2)20(26)21-14-15(23)17(25)19-18(16(14)24)28-9-29-19/h3-5,7-8,14-19,22-25H,1,6,9H2,2H3,(H,21,26)/b10-7+/t14-,15+,16-,17-,18+,19-/m1/s1

InChIKey

NGSRLTSVOTUMKD-ZKVKIDQDSA-N

Compound name

(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-(3-hydroxy-4-prop-2-enoxyphenyl)-2-methylprop-2-enamide

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]+	408.16530	195.0
[M+Na]+	430.14724	198.1
[M-H]-	406.15074	198.0
[M+NH4]+	425.19184	202.6
[M+K]+	446.12118	196.6
[M+H-H2O]+	390.15528	188.8
[M+HCOO]-	452.15622	204.9
[M+CH3COO]-	466.17187	220.1
[M+Na-2H]-	428.13269	191.6
[M]+	407.15747	193.9
[M]-	407.15857	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.16530

195.0

[M+Na]+

430.14724

198.1

[M-H]-

406.15074

198.0

[M+NH4]+

425.19184

202.6

[M+K]+

446.12118

196.6

[M+H-H2O]+

390.15528

188.8

[M+HCOO]-

452.15622

204.9

[M+CH3COO]-

466.17187

220.1

[M+Na-2H]-

428.13269

191.6

[M]+

407.15747

193.9

[M]-

407.15857

193.9

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

Chembl9301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe