PubChemLite - Cyclo-dopa 5-o-glucoside (C15H19NO9)

Structural Information

Molecular Formula

SMILES

C1[C@H](NC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O

InChI

InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/t7-,10+,11+,12-,13+,15+/m0/s1

InChIKey

PXMFPPFHRQZIHO-OLCQZNMOSA-N

Compound name

(2S)-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1H-indole-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]+	358.11328	178.7
[M+Na]+	380.09522	184.6
[M+NH4]+	375.13982	180.7
[M+K]+	396.06916	187.3
[M-H]-	356.09872	176.5
[M+Na-2H]-	378.08067	174.9
[M]+	357.10545	178.0
[M]-	357.10655	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.11328

178.7

[M+Na]+

380.09522

184.6

[M+NH4]+

375.13982

180.7

[M+K]+

396.06916

187.3

[M-H]-

356.09872

176.5

[M+Na-2H]-

378.08067

174.9

[M]+

357.10545

178.0

[M]-

357.10655

178.0

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

Cyclo-dopa 5-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe