CID 152864

Aclacinomycin y

Structural Information

Molecular Formula
C42H51NO15
SMILES
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)N(C)C)O
InChI
InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3
InChIKey
ADCDIHNCUQOKFP-UHFFFAOYSA-N
Compound name
methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

171
References

11
Patents

809.32587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.33315 278.2
[M+Na]+ 832.31509 278.2
[M+NH4]+ 827.35969 278.4
[M+K]+ 848.28903 284.3
[M-H]- 808.31859 272.9
[M+Na-2H]- 830.30054 299.4
[M]+ 809.32532 277.0
[M]- 809.32642 277.0
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