CID 3429951

75530-94-8

Structural Information

Molecular Formula
C21H26N2O8
SMILES
CC1=C(C(C(=C(N1)C(OC)OC)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C21H26N2O8/c1-11(2)31-20(25)15-12(3)22-18(21(29-5)30-6)17(19(24)28-4)16(15)13-8-7-9-14(10-13)23(26)27/h7-11,16,21-22H,1-6H3
InChIKey
NUADIIYNSJFUSX-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-propan-2-yl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1689 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17618 198.5
[M+Na]+ 457.15812 201.6
[M-H]- 433.16162 202.3
[M+NH4]+ 452.20272 204.8
[M+K]+ 473.13206 197.2
[M+H-H2O]+ 417.16616 193.9
[M+HCOO]- 479.16710 214.7
[M+CH3COO]- 493.18275 223.4
[M+Na-2H]- 455.14357 196.5
[M]+ 434.16835 202.1
[M]- 434.16945 202.1
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.