PubChemLite - 14-chlorodaunorubicin (C27H28ClNO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28ClNO10/c1-10-22(31)13(29)6-17(38-10)39-15-8-27(36,16(30)9-28)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,31,33,35-36H,6-9,29H2,1-2H3

InChIKey

YPCKPOWJKPVJRQ-UHFFFAOYSA-N

Compound name

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-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]+	562.14748	225.1
[M+Na]+	584.12942	231.4
[M-H]-	560.13292	228.9
[M+NH4]+	579.17402	230.8
[M+K]+	600.10336	230.3
[M+H-H2O]+	544.13746	218.0
[M+HCOO]-	606.13840	224.6
[M+CH3COO]-	620.15405	255.4
[M+Na-2H]-	582.11487	222.9
[M]+	561.13965	228.4
[M]-	561.14075	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.14748

225.1

[M+Na]+

584.12942

231.4

[M-H]-

560.13292

228.9

[M+NH4]+

579.17402

230.8

[M+K]+

600.10336

230.3

[M+H-H2O]+

544.13746

218.0

[M+HCOO]-

606.13840

224.6

[M+CH3COO]-

620.15405

255.4

[M+Na-2H]-

582.11487

222.9

[M]+

561.13965

228.4

[M]-

561.14075

228.4

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

14-chlorodaunorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe