PubChemLite - Cyanomorpholinoadriamycin (C32H34N2O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O

InChI

InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3

InChIKey

YIMDLWDNDGKDTJ-UHFFFAOYSA-N

Compound name

4-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholine-3-carbonitrile

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]+	639.21848	258.1
[M+Na]+	661.20042	256.5
[M+NH4]+	656.24502	257.1
[M+K]+	677.17436	261.7
[M-H]-	637.20392	251.4
[M+Na-2H]-	659.18587	272.2
[M]+	638.21065	255.6
[M]-	638.21175	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.21848

258.1

[M+Na]+

661.20042

256.5

[M+NH4]+

656.24502

257.1

[M+K]+

677.17436

261.7

[M-H]-

637.20392

251.4

[M+Na-2H]-

659.18587

272.2

[M]+

638.21065

255.6

[M]-

638.21175

255.6

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

Cyanomorpholinoadriamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe