CID 4346554

21881-78-7

Structural Information

Molecular Formula
C21H26N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C21H26N2O6/c1-11(2)28-20(24)17-13(5)22-14(6)18(21(25)29-12(3)4)19(17)15-8-7-9-16(10-15)23(26)27/h7-12,19,22H,1-6H3
InChIKey
UPOXKUKUWZYRQV-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

402.17908 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18636 193.3
[M+Na]+ 425.16830 197.2
[M-H]- 401.17180 197.3
[M+NH4]+ 420.21290 201.3
[M+K]+ 441.14224 191.2
[M+H-H2O]+ 385.17634 189.3
[M+HCOO]- 447.17728 209.3
[M+CH3COO]- 461.19293 219.1
[M+Na-2H]- 423.15375 190.7
[M]+ 402.17853 194.3
[M]- 402.17963 194.3
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