CID 3257324

312938-39-9

Structural Information

Molecular Formula
C33H28N2O7
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C33H28N2O7/c1-21-29(32(36)40-19-23-11-5-3-6-12-23)31(28-18-17-27(42-28)25-15-9-10-16-26(25)35(38)39)30(22(2)34-21)33(37)41-20-24-13-7-4-8-14-24/h3-18,31,34H,19-20H2,1-2H3
InChIKey
XMBPQRNTXUSLKH-UHFFFAOYSA-N
Compound name
dibenzyl 2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18964 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19692 238.3
[M+Na]+ 587.17886 239.2
[M-H]- 563.18236 251.5
[M+NH4]+ 582.22346 237.6
[M+K]+ 603.15280 231.5
[M+H-H2O]+ 547.18690 229.3
[M+HCOO]- 609.18784 254.4
[M+CH3COO]- 623.20349 244.9
[M+Na-2H]- 585.16431 235.8
[M]+ 564.18909 238.5
[M]- 564.19019 238.5
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.