PubChemLite - Ladirubicin (C29H31NO11S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N6CC6)OS(=O)(=O)C

InChI

InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29-/m0/s1

InChIKey

VMDWTZZCNDEKIO-CBNJBKGYSA-N

Compound name

[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-(aziridin-1-yl)-2-methyloxan-3-yl] methanesulfonate

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]+	602.16908	229.3
[M+Na]+	624.15102	234.0
[M-H]-	600.15452	234.5
[M+NH4]+	619.19562	227.2
[M+K]+	640.12496	233.1
[M+H-H2O]+	584.15906	222.5
[M+HCOO]-	646.16000	226.1
[M+CH3COO]-	660.17565	258.9
[M+Na-2H]-	622.13647	230.5
[M]+	601.16125	237.1
[M]-	601.16235	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.16908

229.3

[M+Na]+

624.15102

234.0

[M-H]-

600.15452

234.5

[M+NH4]+

619.19562

227.2

[M+K]+

640.12496

233.1

[M+H-H2O]+

584.15906

222.5

[M+HCOO]-

646.16000

226.1

[M+CH3COO]-

660.17565

258.9

[M+Na-2H]-

622.13647

230.5

[M]+

601.16125

237.1

[M]-

601.16235

237.1

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

Ladirubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe