PubChemLite - Morpholinyl oxaunomycin (C30H35NO11)

Structural Information

Molecular Formula

SMILES

CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N6CCOCC6)O

InChI

InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1

InChIKey

OPBPMGYBSDKJBT-DQHLZUIQSA-N

Compound name

(7S,9R,10R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-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]+	586.22828	240.3
[M+Na]+	608.21022	243.2
[M-H]-	584.21372	243.4
[M+NH4]+	603.25482	239.8
[M+K]+	624.18416	243.5
[M+H-H2O]+	568.21826	229.1
[M+HCOO]-	630.21920	234.7
[M+CH3COO]-	644.23485	257.4
[M+Na-2H]-	606.19567	251.1
[M]+	585.22045	237.6
[M]-	585.22155	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.22828

240.3

[M+Na]+

608.21022

243.2

[M-H]-

584.21372

243.4

[M+NH4]+

603.25482

239.8

[M+K]+

624.18416

243.5

[M+H-H2O]+

568.21826

229.1

[M+HCOO]-

630.21920

234.7

[M+CH3COO]-

644.23485

257.4

[M+Na-2H]-

606.19567

251.1

[M]+

585.22045

237.6

[M]-

585.22155

237.6

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

Morpholinyl oxaunomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe