CID 3073062

145594-63-4

Structural Information

Molecular Formula
C19H22N2O7
SMILES
CC1=C([C@H](C(=C(N1)C)C(=O)OC[C@@H](C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C19H22N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20,22H,9H2,1-4H3/t10-,17-/m1/s1
InChIKey
ZRMYVWHQZOHYKR-BMLIUANNSA-N
Compound name
5-O-[(2R)-2-hydroxypropyl] 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

390.1427 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14998 188.1
[M+Na]+ 413.13192 192.3
[M-H]- 389.13542 190.9
[M+NH4]+ 408.17652 195.7
[M+K]+ 429.10586 186.0
[M+H-H2O]+ 373.13996 184.1
[M+HCOO]- 435.14090 204.3
[M+CH3COO]- 449.15655 212.2
[M+Na-2H]- 411.11737 187.3
[M]+ 390.14215 188.5
[M]- 390.14325 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.