Ns00117630 (C18H24N2O7)

Structural Information

Molecular Formula

SMILES

CN(C)CCC1=CNC2=C1C(=CC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H24N2O7/c1-20(2)7-6-9-8-19-10-4-3-5-11(12(9)10)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h3-5,8,13-16,18-19,21-23H,6-7H2,1-2H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1

InChIKey

QPZFVYCQQOLROG-PDHYLSHYSA-N

Compound name

(2S,3S,4S,5R)-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-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]+	381.165636	186.1
[M+Na]+	403.147578	191.3
[M-H]-	379.151084	188.3
[M+NH4]+	398.192183	195.1
[M+K]+	419.121518	189.6
[M+H-H2O]+	363.155620	179.0
[M+HCOO]-	425.156561	198.7
[M+CH3COO]-	439.172211	215.6
[M+Na-2H]-	401.133026	184.5
[M]+	380.15781142	187.1
[M]-	380.15890858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.165636

186.1

[M+Na]+

403.147578

191.3

[M-H]-

379.151084

188.3

[M+NH4]+

398.192183

195.1

[M+K]+

419.121518

189.6

[M+H-H2O]+

363.155620

179.0

[M+HCOO]-

425.156561

198.7

[M+CH3COO]-

439.172211

215.6

[M+Na-2H]-

401.133026

184.5

[M]+

380.15781142

187.1

[M]-

380.15890858

187.1

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

Ns00117630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe