27313-54-8 (C20H30ClN3O8)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC2C(C(C(C(O2)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)

InChIKey

SOHPSIDRULBFFB-UHFFFAOYSA-N

Compound name

6-[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyanilino]-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]+	476.179426	210.1
[M+Na]+	498.161368	212.7
[M-H]-	474.164874	213.3
[M+NH4]+	493.205973	214.9
[M+K]+	514.135308	212.0
[M+H-H2O]+	458.169410	202.8
[M+HCOO]-	520.170351	220.2
[M+CH3COO]-	534.186001	242.0
[M+Na-2H]-	496.146816	205.3
[M]+	475.17160142	213.6
[M]-	475.17269858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.179426

210.1

[M+Na]+

498.161368

212.7

[M-H]-

474.164874

213.3

[M+NH4]+

493.205973

214.9

[M+K]+

514.135308

212.0

[M+H-H2O]+

458.169410

202.8

[M+HCOO]-

520.170351

220.2

[M+CH3COO]-

534.186001

242.0

[M+Na-2H]-

496.146816

205.3

[M]+

475.17160142

213.6

[M]-

475.17269858

213.6

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

27313-54-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe