PubChemLite - 14-chlorocarubicin (C26H26ClNO10)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)CCl)O)N)O

InChI

InChI=1S/C26H26ClNO10/c1-9-21(31)12(28)5-16(37-9)38-14-7-26(36,15(30)8-27)6-11-18(14)25(35)20-19(23(11)33)22(32)10-3-2-4-13(29)17(10)24(20)34/h2-4,9,12,14,16,21,29,31,33,35-36H,5-8,28H2,1H3

InChIKey

ITKOEDSXQQIBIK-UHFFFAOYSA-N

Compound name

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-(2-chloroacetyl)-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-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]+	548.13178	221.2
[M+Na]+	570.11372	227.6
[M-H]-	546.11722	224.0
[M+NH4]+	565.15832	226.9
[M+K]+	586.08766	226.1
[M+H-H2O]+	530.12176	214.7
[M+HCOO]-	592.12270	219.6
[M+CH3COO]-	606.13835	251.2
[M+Na-2H]-	568.09917	219.1
[M]+	547.12395	222.8
[M]-	547.12505	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.13178

221.2

[M+Na]+

570.11372

227.6

[M-H]-

546.11722

224.0

[M+NH4]+

565.15832

226.9

[M+K]+

586.08766

226.1

[M+H-H2O]+

530.12176

214.7

[M+HCOO]-

592.12270

219.6

[M+CH3COO]-

606.13835

251.2

[M+Na-2H]-

568.09917

219.1

[M]+

547.12395

222.8

[M]-

547.12505

222.8

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

14-chlorocarubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe