CID 97046954

Cmk801

Structural Information

Molecular Formula
C26H24N2O6
SMILES
C[C@@]12C3=CC=CC=C3C[C@@H](N1C(=O)OCC4=CC(=C(C=C4[N+](=O)[O-])OC)OC)C5=CC=CC=C25
InChI
InChI=1S/C26H24N2O6/c1-26-19-10-6-4-8-16(19)12-22(18-9-5-7-11-20(18)26)27(26)25(29)34-15-17-13-23(32-2)24(33-3)14-21(17)28(30)31/h4-11,13-14,22H,12,15H2,1-3H3/t22-,26+/m1/s1
InChIKey
WZDXUEMCALAOAY-GJZUVCINSA-N
Compound name
(4,5-dimethoxy-2-nitrophenyl)methyl (1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.16342 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17070 208.8
[M+Na]+ 483.15264 222.9
[M+NH4]+ 478.19724 217.4
[M+K]+ 499.12658 217.5
[M-H]- 459.15614 213.3
[M+Na-2H]- 481.13809 212.9
[M]+ 460.16287 212.2
[M]- 460.16397 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.