CID 3009745

(3s,4s,5s,6r)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12h-indolo[2,3-a]carbazol-11-yl)tetrahydropyran-3,4-diol

Structural Information

Molecular Formula
C26H24N4O9
SMILES
CC1=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=C4C(=C1[N+](=O)[O-])C5=CC=CC=C5N4C6[C@H]([C@@H]([C@@H]([C@@H](O6)OC)OC)O)O
InChI
InChI=1S/C26H24N4O9/c1-11-17-14-10-12(29(33)34)8-9-15(14)27-19(17)21-18(20(11)30(35)36)13-6-4-5-7-16(13)28(21)25-23(32)22(31)24(37-2)26(38-3)39-25/h4-10,22-27,31-32H,1-3H3/t22-,23-,24-,25?,26+/m0/s1
InChIKey
BLIAWKQSJJSXSU-BZFXNPAXSA-N
Compound name
(3S,4S,5S,6R)-5,6-dimethoxy-2-(5-methyl-3,6-dinitro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.15436 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16164 220.9
[M+Na]+ 559.14358 224.7
[M-H]- 535.14708 227.4
[M+NH4]+ 554.18818 224.9
[M+K]+ 575.11752 213.9
[M+H-H2O]+ 519.15162 220.3
[M+HCOO]- 581.15256 233.0
[M+CH3COO]- 595.16821 235.5
[M+Na-2H]- 557.12903 227.5
[M]+ 536.15381 223.5
[M]- 536.15491 223.5
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.