CID 3070903

4-deoxyaclacinomycin a

Structural Information

Molecular Formula
C42H53NO14
SMILES
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O
InChI
InChI=1S/C42H53NO14/c1-8-42(50)18-29(33-24(35(42)41(49)51-7)15-25-34(38(33)48)37(47)23-12-10-9-11-22(23)36(25)46)55-31-16-26(43(5)6)39(20(3)53-31)57-32-17-28(45)40(21(4)54-32)56-30-14-13-27(44)19(2)52-30/h9-12,15,19-21,26,28-32,35,39-40,45,48,50H,8,13-14,16-18H2,1-7H3
InChIKey
PITHJRRCEANNKJ-UHFFFAOYSA-N
Compound name
methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2496
Patents

795.3466 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.35388 283.1
[M+Na]+ 818.33582 285.4
[M-H]- 794.33932 280.2
[M+NH4]+ 813.38042 284.4
[M+K]+ 834.30976 277.9
[M+H-H2O]+ 778.34386 274.6
[M+HCOO]- 840.34480 285.4
[M+CH3COO]- 854.36045 288.3
[M+Na-2H]- 816.32127 309.2
[M]+ 795.34605 298.3
[M]- 795.34715 298.3
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