CID 6917994

Morpholinyl oxaunomycin

Structural Information

Molecular Formula
C30H35NO11
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

compound 2d structure
3
Annotation Hits

53
References

2346
Patents

585.221 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.