PubChemLite - Daunorubicin (C27H29NO10)

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

InChI

InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

InChIKey

STQGQHZAVUOBTE-VGBVRHCVSA-N

Compound name

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-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]+	528.18642	221.6
[M+Na]+	550.16836	227.0
[M-H]-	526.17186	225.2
[M+NH4]+	545.21296	227.5
[M+K]+	566.14230	226.8
[M+H-H2O]+	510.17640	213.0
[M+HCOO]-	572.17734	224.9
[M+CH3COO]-	586.19299	252.3
[M+Na-2H]-	548.15381	219.3
[M]+	527.17859	222.1
[M]-	527.17969	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18642

221.6

[M+Na]+

550.16836

227.0

[M-H]-

526.17186

225.2

[M+NH4]+

545.21296

227.5

[M+K]+

566.14230

226.8

[M+H-H2O]+

510.17640

213.0

[M+HCOO]-

572.17734

224.9

[M+CH3COO]-

586.19299

252.3

[M+Na-2H]-

548.15381

219.3

[M]+

527.17859

222.1

[M]-

527.17969

222.1

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

Daunorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe