PubChemLite - 4-deacetyl-4-o-isobutyrylkinamycin c (C26H24N2O10)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	525.15035	217.8
[M+Na]+	547.13229	227.4
[M-H]-	523.13579	219.3
[M+NH4]+	542.17689	226.5
[M+K]+	563.10623	222.8
[M+H-H2O]+	507.14033	206.8
[M+HCOO]-	569.14127	223.4
[M+CH3COO]-	583.15692	253.6
[M+Na-2H]-	545.11774	213.3
[M]+	524.14252	219.6
[M]-	524.14362	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.15035

217.8

[M+Na]+

547.13229

227.4

[M-H]-

523.13579

219.3

[M+NH4]+

542.17689

226.5

[M+K]+

563.10623

222.8

[M+H-H2O]+

507.14033

206.8

[M+HCOO]-

569.14127

223.4

[M+CH3COO]-

583.15692

253.6

[M+Na-2H]-

545.11774

213.3

[M]+

524.14252

219.6

[M]-

524.14362

219.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-deacetyl-4-o-isobutyrylkinamycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe