CID 154699654

Ns00117402

Structural Information

Molecular Formula
C20H23N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC2CCNC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H23N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15,18,21-22H,7-8,10H2,1-3H3
InChIKey
HTLZEIXVGBRHFZ-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-pyrrolidin-3-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1587 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16598 192.9
[M+Na]+ 424.14792 195.7
[M-H]- 400.15142 197.4
[M+NH4]+ 419.19252 200.0
[M+K]+ 440.12186 187.7
[M+H-H2O]+ 384.15596 188.1
[M+HCOO]- 446.15690 207.4
[M+CH3COO]- 460.17255 211.5
[M+Na-2H]- 422.13337 191.2
[M]+ 401.15815 188.5
[M]- 401.15925 188.5
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.