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

literature stripe

Patent stripe

patents stripe