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
2
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]+ 402.165976 192.9
[M+Na]+ 424.147918 195.7
[M-H]- 400.151424 197.4
[M+NH4]+ 419.192523 200.0
[M+K]+ 440.121858 187.7
[M+H-H2O]+ 384.155960 188.1
[M+HCOO]- 446.156901 207.4
[M+CH3COO]- 460.172551 211.5
[M+Na-2H]- 422.133366 191.2
[M]+ 401.15815142 188.5
[M]- 401.15924858 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.