PubChemLite - 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]+	353.13432	177.8
[M+Na]+	375.11626	183.8
[M-H]-	351.11976	178.5
[M+NH4]+	370.16086	187.1
[M+K]+	391.09020	180.7
[M+H-H2O]+	335.12430	171.0
[M+HCOO]-	397.12524	189.9
[M+CH3COO]-	411.14089	206.5
[M+Na-2H]-	373.10171	176.8
[M]+	352.12649	176.1
[M]-	352.12759	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.13432

177.8

[M+Na]+

375.11626

183.8

[M-H]-

351.11976

178.5

[M+NH4]+

370.16086

187.1

[M+K]+

391.09020

180.7

[M+H-H2O]+

335.12430

171.0

[M+HCOO]-

397.12524

189.9

[M+CH3COO]-

411.14089

206.5

[M+Na-2H]-

373.10171

176.8

[M]+

352.12649

176.1

[M]-

352.12759

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

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