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 197.5
[M+Na]+ 440.17919 200.7
[M-H]- 416.18269 202.6
[M+NH4]+ 435.22379 205.1
[M+K]+ 456.15313 195.6
[M+H-H2O]+ 400.18723 192.7
[M+HCOO]- 462.18817 215.8
[M+CH3COO]- 476.20382 226.5
[M+Na-2H]- 438.16464 195.8
[M]+ 417.18942 199.4
[M]- 417.19052 199.4
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.