CID 129304

4-deacetyl-4-o-isobutyrylkinamycin c

Structural Information

Molecular Formula
C26H24N2O10
SMILES
CC(C)C(=O)O[C@@H]1C2=C([C@@H](C([C@@]1(C)O)OC(=O)C)OC(=O)C)C3=C(N2C#N)C(=O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C26H24N2O10/c1-10(2)25(34)38-23-19-17(22(36-11(3)29)24(26(23,5)35)37-12(4)30)16-18(28(19)9-27)21(33)15-13(20(16)32)7-6-8-14(15)31/h6-8,10,22-24,31,35H,1-5H3/t22-,23+,24?,26-/m0/s1
InChIKey
AXAYEQMDEPTHTO-SJIZWNSKSA-N
Compound name
[(1S,3S,4R)-1,2-diacetyloxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.14307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.15035 210.4
[M+Na]+ 547.13229 217.5
[M+NH4]+ 542.17689 210.1
[M+K]+ 563.10623 213.3
[M-H]- 523.13579 200.2
[M+Na-2H]- 545.11774 205.2
[M]+ 524.14252 207.3
[M]- 524.14362 207.3
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.