PubChemLite - Esorubicin (C27H29NO10)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[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)CO)O)N

InChI

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

InChIKey

ITSGNOIFAJAQHJ-BMFNZSJVSA-N

Compound name

(7S,9S)-7-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-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	225.2
[M-H]-	526.17186	223.9
[M+NH4]+	545.21296	226.3
[M+K]+	566.14230	224.9
[M+H-H2O]+	510.17640	211.8
[M+HCOO]-	572.17734	224.0
[M+CH3COO]-	586.19299	250.6
[M+Na-2H]-	548.15381	219.0
[M]+	527.17859	220.7
[M]-	527.17969	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18642

220.7

[M+Na]+

550.16836

225.2

[M-H]-

526.17186

223.9

[M+NH4]+

545.21296

226.3

[M+K]+

566.14230

224.9

[M+H-H2O]+

510.17640

211.8

[M+HCOO]-

572.17734

224.0

[M+CH3COO]-

586.19299

250.6

[M+Na-2H]-

548.15381

219.0

[M]+

527.17859

220.7

[M]-

527.17969

220.7

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

Esorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe