Chebi:125369 (C16H20N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=CN2)CCN

InChI

InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1

InChIKey

QALKNDMLQRCLGT-AKFOCJAPSA-N

Compound name

(2S,3S,4S,5R)-6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxyoxane-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]+	353.134316	177.8
[M+Na]+	375.116258	183.8
[M-H]-	351.119764	178.5
[M+NH4]+	370.160863	187.1
[M+K]+	391.090198	180.7
[M+H-H2O]+	335.124300	171.0
[M+HCOO]-	397.125241	189.9
[M+CH3COO]-	411.140891	206.5
[M+Na-2H]-	373.101706	176.8
[M]+	352.12649142	176.1
[M]-	352.12758858	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.134316

177.8

[M+Na]+

375.116258

183.8

[M-H]-

351.119764

178.5

[M+NH4]+

370.160863

187.1

[M+K]+

391.090198

180.7

[M+H-H2O]+

335.124300

171.0

[M+HCOO]-

397.125241

189.9

[M+CH3COO]-

411.140891

206.5

[M+Na-2H]-

373.101706

176.8

[M]+

352.12649142

176.1

[M]-

352.12758858

176.1

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

Chebi:125369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe