CID 12529164

Schembl11036485

Structural Information

Molecular Formula
C19H23N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCNC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3
InChIKey
ZYQSJVQRWNAWHO-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

389.1587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16598 190.2
[M+Na]+ 412.14792 194.3
[M-H]- 388.15142 194.2
[M+NH4]+ 407.19252 198.3
[M+K]+ 428.12186 187.5
[M+H-H2O]+ 372.15596 185.5
[M+HCOO]- 434.15690 209.6
[M+CH3COO]- 448.17255 216.6
[M+Na-2H]- 410.13337 191.1
[M]+ 389.15815 190.8
[M]- 389.15925 190.8
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.