PubChemLite - 5-iminodoxorubicin (C27H30N2O10)

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=C(C4=N)C(=CC=C5)OC)O)(C(=O)CO)O)N)O

InChI

InChI=1S/C27H30N2O10/c1-10-23(32)13(28)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)20-21(25(12)34)24(33)11-4-3-5-14(37-2)18(11)22(20)29/h3-5,10,13,15,17,23,29-30,32,34-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,23+,27-/m0/s1

InChIKey

UNNWAMSRSUVXCZ-PNISCQLKSA-N

Compound name

(8S,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-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]+	543.19734	224.4
[M+Na]+	565.17928	228.5
[M-H]-	541.18278	226.5
[M+NH4]+	560.22388	228.7
[M+K]+	581.15322	228.2
[M+H-H2O]+	525.18732	216.0
[M+HCOO]-	587.18826	227.2
[M+CH3COO]-	601.20391	256.8
[M+Na-2H]-	563.16473	249.3
[M]+	542.18951	238.6
[M]-	542.19061	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19734

224.4

[M+Na]+

565.17928

228.5

[M-H]-

541.18278

226.5

[M+NH4]+

560.22388

228.7

[M+K]+

581.15322

228.2

[M+H-H2O]+

525.18732

216.0

[M+HCOO]-

587.18826

227.2

[M+CH3COO]-

601.20391

256.8

[M+Na-2H]-

563.16473

249.3

[M]+

542.18951

238.6

[M]-

542.19061

238.6

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

5-iminodoxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe