PubChemLite - Carminomycin ii (C33H41NO13)

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)C)O)N)OC(CC(C)O)OC(C)CO

InChI

InChI=1S/C33H41NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-15,19,21-23,32,35-36,38,40,42-43H,8-12,34H2,1-4H3

InChIKey

DNHXZQIEIKSDIK-UHFFFAOYSA-N

Compound name

9-acetyl-7-[4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-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]+	660.26508	245.9
[M+Na]+	682.24702	249.4
[M-H]-	658.25052	244.0
[M+NH4]+	677.29162	247.7
[M+K]+	698.22096	242.1
[M+H-H2O]+	642.25506	233.4
[M+HCOO]-	704.25600	249.5
[M+CH3COO]-	718.27165	253.3
[M+Na-2H]-	680.23247	271.2
[M]+	659.25725	262.9
[M]-	659.25835	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.26508

245.9

[M+Na]+

682.24702

249.4

[M-H]-

658.25052

244.0

[M+NH4]+

677.29162

247.7

[M+K]+

698.22096

242.1

[M+H-H2O]+

642.25506

233.4

[M+HCOO]-

704.25600

249.5

[M+CH3COO]-

718.27165

253.3

[M+Na-2H]-

680.23247

271.2

[M]+

659.25725

262.9

[M]-

659.25835

262.9

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

Carminomycin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe