CID 2787405

70172-96-2

Structural Information

Molecular Formula
C21H26N2O8
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCOC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC
InChI
InChI=1S/C21H26N2O8/c1-13-17(20(24)30-10-8-28-3)19(15-6-5-7-16(12-15)23(26)27)18(14(2)22-13)21(25)31-11-9-29-4/h5-7,12,19,22H,8-11H2,1-4H3
InChIKey
DKUDHLFHAFDRKU-UHFFFAOYSA-N
Compound name
bis(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

434.1689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17618 201.1
[M+Na]+ 457.15812 204.7
[M-H]- 433.16162 204.8
[M+NH4]+ 452.20272 207.5
[M+K]+ 473.13206 198.9
[M+H-H2O]+ 417.16616 195.8
[M+HCOO]- 479.16710 219.1
[M+CH3COO]- 493.18275 221.8
[M+Na-2H]- 455.14357 201.0
[M]+ 434.16835 205.8
[M]- 434.16945 205.8
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