PubChemLite - Chembl343788 (C27H23Cl2N3O6)

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)CNC5=O)CO

InChI

InChI=1S/C27H23Cl2N3O6/c1-37-25-15(9-33)38-27(24(35)23(25)34)32-21-11(5-3-7-14(21)29)17-18-12(8-30-26(18)36)16-10-4-2-6-13(28)19(10)31-20(16)22(17)32/h2-7,15,23-25,27,31,33-35H,8-9H2,1H3,(H,30,36)

InChIKey

FDNDTODTDPFKCS-UHFFFAOYSA-N

Compound name

5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-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-nonaen-12-one

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]+	556.10368	224.3
[M+Na]+	578.08562	236.6
[M-H]-	554.08912	229.0
[M+NH4]+	573.13022	233.1
[M+K]+	594.05956	229.9
[M+H-H2O]+	538.09366	219.5
[M+HCOO]-	600.09460	222.6
[M+CH3COO]-	614.11025	230.9
[M+Na-2H]-	576.07107	218.8
[M]+	555.09585	232.8
[M]-	555.09695	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.10368

224.3

[M+Na]+

578.08562

236.6

[M-H]-

554.08912

229.0

[M+NH4]+

573.13022

233.1

[M+K]+

594.05956

229.9

[M+H-H2O]+

538.09366

219.5

[M+HCOO]-

600.09460

222.6

[M+CH3COO]-

614.11025

230.9

[M+Na-2H]-

576.07107

218.8

[M]+

555.09585

232.8

[M]-

555.09695

232.8

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

Chembl343788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe