PubChemLite - 11-deoxydoxorubicin (C27H29NO10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)CO)O)N)O

InChI

InChI=1S/C27H29NO10/c1-11-23(31)15(28)7-19(37-11)38-17-9-27(35,18(30)10-29)8-12-6-14-22(25(33)20(12)17)26(34)21-13(24(14)32)4-3-5-16(21)36-2/h3-6,11,15,17,19,23,29,31,33,35H,7-10,28H2,1-2H3/t11-,15-,17-,19-,23+,27-/m0/s1

InChIKey

JBVCUZWDGRKRKU-CYMFRXPCSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9-dihydroxy-9-(2-hydroxyacetyl)-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]+	528.18642	220.7
[M+Na]+	550.16836	229.4
[M+NH4]+	545.21296	224.9
[M+K]+	566.14230	225.0
[M-H]-	526.17186	222.9
[M+Na-2H]-	548.15381	218.8
[M]+	527.17859	222.2
[M]-	527.17969	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18642

220.7

[M+Na]+

550.16836

229.4

[M+NH4]+

545.21296

224.9

[M+K]+

566.14230

225.0

[M-H]-

526.17186

222.9

[M+Na-2H]-

548.15381

218.8

[M]+

527.17859

222.2

[M]-

527.17969

222.2

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

11-deoxydoxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe