CID 91820262

10-decarboxymethylaclacinomycin t

Structural Information

Molecular Formula
C28H33NO9
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI
InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1
InChIKey
IWALHFMBCZSCRZ-SONOWFOZSA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.2155 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22278 223.8
[M+Na]+ 550.20472 233.5
[M+NH4]+ 545.24932 228.9
[M+K]+ 566.17866 228.2
[M-H]- 526.20822 226.9
[M+Na-2H]- 548.19017 222.3
[M]+ 527.21495 225.8
[M]- 527.21605 225.8
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

No patent data available for this compound.