CID 3017161

Npm-ii

Structural Information

Molecular Formula
C26H27N3O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3
InChIKey
GROZWIBBDLLXKU-UHFFFAOYSA-N
Compound name
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

477.18997 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.19725 216.3
[M+Na]+ 500.17919 219.3
[M-H]- 476.18269 225.6
[M+NH4]+ 495.22379 221.2
[M+K]+ 516.15313 212.9
[M+H-H2O]+ 460.18723 208.4
[M+HCOO]- 522.18817 237.5
[M+CH3COO]- 536.20382 238.5
[M+Na-2H]- 498.16464 216.6
[M]+ 477.18942 220.6
[M]- 477.19052 220.6
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.