CID 9874592

Berubicin

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)N)OCC6=CC=CC=C6
InChI
InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1
InChIKey
FIGNGSHKNAHTSH-JJMFXPFOSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-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
3
Annotation Hits

6
References

1395
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 247.2
[M+Na]+ 656.21022 249.5
[M-H]- 632.21372 252.8
[M+NH4]+ 651.25482 247.6
[M+K]+ 672.18416 250.2
[M+H-H2O]+ 616.21826 235.2
[M+HCOO]- 678.21920 249.1
[M+CH3COO]- 692.23485 270.9
[M+Na-2H]- 654.19567 267.3
[M]+ 633.22045 248.3
[M]- 633.22155 248.3
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

patents stripe