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 264.8
[M+Na]+ 709.29962 260.5
[M-H]- 685.30312 274.4
[M+NH4]+ 704.34422 256.3
[M+K]+ 725.27356 250.8
[M+H-H2O]+ 669.30766 250.7
[M+HCOO]- 731.30860 269.5
[M+CH3COO]- 745.32425 268.4
[M+Na-2H]- 707.28507 260.0
[M]+ 686.30985 256.4
[M]- 686.31095 256.4
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.