CID 6917660

Detorubicin

Structural Information

Molecular Formula
C33H39NO14
SMILES
CCOC(C(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O)OCC
InChI
InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21-,26+,33-/m0/s1
InChIKey
XZSRRNFBEIOBDA-CFNBKWCHSA-N
Compound name
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

31692
Patents

673.23706 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.24434 249.2
[M+Na]+ 696.22628 252.4
[M-H]- 672.22978 246.8
[M+NH4]+ 691.27088 250.6
[M+K]+ 712.20022 244.1
[M+H-H2O]+ 656.23432 237.0
[M+HCOO]- 718.23526 252.3
[M+CH3COO]- 732.25091 280.0
[M+Na-2H]- 694.21173 272.8
[M]+ 673.23651 263.2
[M]- 673.23761 263.2
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