CID 153284

Chembl3303036

Structural Information

Molecular Formula
C34H35NO11
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)NCC6=CC=CC=C6)O
InChI
InChI=1S/C34H35NO11/c1-16-29(38)20(35-14-17-7-4-3-5-8-17)11-24(45-16)46-22-13-34(43,23(37)15-36)12-19-26(22)33(42)28-27(31(19)40)30(39)18-9-6-10-21(44-2)25(18)32(28)41/h3-10,16,20,22,24,29,35-36,38,40,42-43H,11-15H2,1-2H3/t16-,20-,22-,24-,29+,34-/m0/s1
InChIKey
XMCYNHRPENWNFK-LKFFLYECSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-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

compound 2d structure
1
Annotation Hits

1
References

8
Patents

633.221 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.22828 245.6
[M+Na]+ 656.21022 247.5
[M-H]- 632.21372 250.4
[M+NH4]+ 651.25482 245.6
[M+K]+ 672.18416 247.9
[M+H-H2O]+ 616.21826 234.0
[M+HCOO]- 678.21920 246.7
[M+CH3COO]- 692.23485 269.7
[M+Na-2H]- 654.19567 266.5
[M]+ 633.22045 246.1
[M]- 633.22155 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe