PubChemLite - Chembl3638288 (C25H29NO7)

Structural Information

Molecular Formula

SMILES

CN(CC/C=C\1/C2=CC=CC=C2CC(C3=CC=CC=C31)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H29NO7/c1-26(24-22(30)20(28)21(29)23(33-24)25(31)32)12-6-11-16-15-8-3-2-7-14(15)13-19(27)18-10-5-4-9-17(16)18/h2-5,7-11,19-24,27-30H,6,12-13H2,1H3,(H,31,32)/b16-11-/t19?,20-,21-,22+,23-,24?/m0/s1

InChIKey

WLLXGTJCKXYPPT-FGNVECQLSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-methylamino]oxane-2-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]+	456.20168	206.6
[M+Na]+	478.18362	208.5
[M-H]-	454.18712	211.0
[M+NH4]+	473.22822	212.5
[M+K]+	494.15756	211.6
[M+H-H2O]+	438.19166	200.1
[M+HCOO]-	500.19260	214.4
[M+CH3COO]-	514.20825	231.7
[M+Na-2H]-	476.16907	204.4
[M]+	455.19385	201.6
[M]-	455.19495	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.20168

206.6

[M+Na]+

478.18362

208.5

[M-H]-

454.18712

211.0

[M+NH4]+

473.22822

212.5

[M+K]+

494.15756

211.6

[M+H-H2O]+

438.19166

200.1

[M+HCOO]-

500.19260

214.4

[M+CH3COO]-

514.20825

231.7

[M+Na-2H]-

476.16907

204.4

[M]+

455.19385

201.6

[M]-

455.19495

201.6

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

Chembl3638288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe