CID 3076985

Brn 4276245

Structural Information

Molecular Formula
C21H27N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)N(C)OC
InChI
InChI=1S/C21H27N3O6/c1-12(2)11-30-21(26)18-14(4)22-13(3)17(20(25)23(5)29-6)19(18)15-8-7-9-16(10-15)24(27)28/h7-10,12,19,22H,11H2,1-6H3
InChIKey
WYXYDWVEBZWYHY-UHFFFAOYSA-N
Compound name
2-methylpropyl 5-[methoxy(methyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.18997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19725 196.4
[M+Na]+ 440.17919 206.4
[M+NH4]+ 435.22379 199.7
[M+K]+ 456.15313 205.9
[M-H]- 416.18269 198.8
[M+Na-2H]- 438.16464 199.1
[M]+ 417.18942 198.0
[M]- 417.19052 198.0
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.