CID 91992444

Ns00117053

Structural Information

Molecular Formula
C27H27N3O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3
InChIKey
DFWOMDUVXAUTRY-UHFFFAOYSA-N
Compound name
3-O-(1-benzylpyrrolidin-3-yl) 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.18997 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.19725 216.2
[M+Na]+ 512.17919 229.7
[M+NH4]+ 507.22379 220.4
[M+K]+ 528.15313 228.0
[M-H]- 488.18269 222.6
[M+Na-2H]- 510.16464 223.1
[M]+ 489.18942 219.6
[M]- 489.19052 219.6
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.