PubChemLite - Chembl138039 (C27H21Cl2N3O8)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)N(C5=O)O)CO

InChI

InChI=1S/C27H21Cl2N3O8/c1-39-24-13(8-33)40-27(23(35)22(24)34)31-20-10(5-3-7-12(20)29)15-17-16(25(36)32(38)26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)31/h2-7,13,22-24,27,30,33-35,38H,8H2,1H3

InChIKey

XAQRFDFZQIYNMK-UHFFFAOYSA-N

Compound name

5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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]+	586.07784	229.8
[M+Na]+	608.05978	242.6
[M-H]-	584.06328	235.3
[M+NH4]+	603.10438	237.5
[M+K]+	624.03372	237.8
[M+H-H2O]+	568.06782	225.8
[M+HCOO]-	630.06876	228.2
[M+CH3COO]-	644.08441	236.5
[M+Na-2H]-	606.04523	224.1
[M]+	585.07001	241.0
[M]-	585.07111	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.07784

229.8

[M+Na]+

608.05978

242.6

[M-H]-

584.06328

235.3

[M+NH4]+

603.10438

237.5

[M+K]+

624.03372

237.8

[M+H-H2O]+

568.06782

225.8

[M+HCOO]-

630.06876

228.2

[M+CH3COO]-

644.08441

236.5

[M+Na-2H]-

606.04523

224.1

[M]+

585.07001

241.0

[M]-

585.07111

241.0

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

Chembl138039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe