CID 3075619

(r)-(-)-watanidipine hydrochloride

Structural Information

Molecular Formula
C41H42N4O6
SMILES
CC1=C(C(C([C@](N1)(C)C2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC=C
InChI
InChI=1S/C41H42N4O6/c1-5-51-39(46)35-28(2)42-41(3,37(40(47)50-4)36(35)31-17-12-18-34(27-31)45(48)49)32-19-21-33(22-20-32)43-23-25-44(26-24-43)38(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h5-22,27,36-38,42H,1,23-26H2,2-4H3/t36?,37?,41-/m0/s1
InChIKey
OJGHHEULOMCKGM-PTHGKWMBSA-N
Compound name
5-O-ethenyl 3-O-methyl (2R)-2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3104 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.31768 262.7
[M+Na]+ 709.29962 276.9
[M+NH4]+ 704.34422 266.5
[M+K]+ 725.27356 269.8
[M-H]- 685.30312 272.6
[M+Na-2H]- 707.28507 272.8
[M]+ 686.30985 267.4
[M]- 686.31095 267.4
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.