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 223.9
[M+Na]+ 550.20472 228.9
[M-H]- 526.20822 227.8
[M+NH4]+ 545.24932 230.3
[M+K]+ 566.17866 228.4
[M+H-H2O]+ 510.21276 215.1
[M+HCOO]- 572.21370 227.2
[M+CH3COO]- 586.22935 253.1
[M+Na-2H]- 548.19017 221.5
[M]+ 527.21495 224.7
[M]- 527.21605 224.7
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