CID 135568382

156429-14-0

Structural Information

Molecular Formula
C23H20N2O9
SMILES
CCC(=O)O[C@@H]1C2=C([C@@H]([C@H]([C@@]1(C)O)OC(=O)C)O)C3=C(C2=[N+]=[N-])C(=O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C23H20N2O9/c1-4-11(28)34-21-16-14(20(31)22(23(21,3)32)33-8(2)26)13-15(17(16)25-24)19(30)12-9(18(13)29)6-5-7-10(12)27/h5-7,20-22,27,31-32H,4H2,1-3H3/t20-,21+,22+,23-/m0/s1
InChIKey
DLCJPNVCHBVWGU-AFXVXQJMSA-N
Compound name
[(1R,2S,3R,4S)-3-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[h]fluoren-1-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

468.11688 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.12416 203.9
[M+Na]+ 491.10610 215.6
[M+NH4]+ 486.15070 208.6
[M+K]+ 507.08004 213.8
[M-H]- 467.10960 204.8
[M+Na-2H]- 489.09155 204.4
[M]+ 468.11633 205.4
[M]- 468.11743 205.4
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