CID 135514621

Kinamycin a

Structural Information

Molecular Formula
C24H20N2O10
SMILES
CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)OC(=O)C)OC(=O)C)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O
InChI
InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1
InChIKey
JIYPIUWXCOFASH-OLKYXYMISA-N
Compound name
[(1R,2R,3R,4S)-1,2-diacetyloxy-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

496.1118 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11908 208.5
[M+Na]+ 519.10102 219.6
[M+NH4]+ 514.14562 212.3
[M+K]+ 535.07496 218.6
[M-H]- 495.10452 208.9
[M+Na-2H]- 517.08647 208.7
[M]+ 496.11125 209.7
[M]- 496.11235 209.7
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

patents stripe