PubChemLite - Iododoxorubicin (C27H28INO10)

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)CO)O)N)I

InChI

InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

InChIKey

PDQGEKGUTOTUNV-TZSSRYMLSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-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]+	654.08308	234.3
[M+Na]+	676.06502	232.1
[M-H]-	652.06852	230.4
[M+NH4]+	671.10962	235.0
[M+K]+	692.03896	237.5
[M+H-H2O]+	636.07306	221.8
[M+HCOO]-	698.07400	232.9
[M+CH3COO]-	712.08965	258.8
[M+Na-2H]-	674.05047	220.7
[M]+	653.07525	231.6
[M]-	653.07635	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.08308

234.3

[M+Na]+

676.06502

232.1

[M-H]-

652.06852

230.4

[M+NH4]+

671.10962

235.0

[M+K]+

692.03896

237.5

[M+H-H2O]+

636.07306

221.8

[M+HCOO]-

698.07400

232.9

[M+CH3COO]-

712.08965

258.8

[M+Na-2H]-

674.05047

220.7

[M]+

653.07525

231.6

[M]-

653.07635

231.6

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

Iododoxorubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe