CID 5287662

10-decarboxymethylaclacinomycin t (dcmat)

Structural Information

Molecular Formula
C28H33NO8
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2C1)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/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1
InChIKey
BLGDWFJQIHBUJY-NWJGULHDSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.2206 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.22788 221.0
[M+Na]+ 534.20982 226.1
[M-H]- 510.21332 226.0
[M+NH4]+ 529.25442 228.6
[M+K]+ 550.18376 224.8
[M+H-H2O]+ 494.21786 211.8
[M+HCOO]- 556.21880 225.8
[M+CH3COO]- 570.23445 250.6
[M+Na-2H]- 532.19527 219.1
[M]+ 511.22005 221.5
[M]- 511.22115 221.5
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

No patent data available for this compound.