CID 6913726

3,3'-diphenyl-2,2'-(azoxydi-(m-phenylene))diacrylic acid bis(3-tropanyl) ester 2hcl h2o

Structural Information

Molecular Formula
C46H48N4O5
SMILES
CN1C2CCC1CC(C2)OC(=O)/C(=C\C3=CC=CC=C3)/C4=CC(=CC=C4)N=[N+](C5=CC=CC(=C5)/C(=C/C6=CC=CC=C6)/C(=O)OC7CC8CCC(C7)N8C)[O-]
InChI
InChI=1S/C46H48N4O5/c1-48-36-19-20-37(48)28-41(27-36)54-45(51)43(23-31-11-5-3-6-12-31)33-15-9-17-35(25-33)47-50(53)40-18-10-16-34(26-40)44(24-32-13-7-4-8-14-32)46(52)55-42-29-38-21-22-39(30-42)49(38)2/h3-18,23-26,36-39,41-42H,19-22,27-30H2,1-2H3/b43-23-,44-24-,50-47?
InChIKey
NBCHPMVFNJQNJA-LBCUNIPKSA-N
Compound name
[3-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]-[3-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3625 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.36978 265.2
[M+Na]+ 759.35172 255.4
[M-H]- 735.35522 276.0
[M+NH4]+ 754.39632 261.0
[M+K]+ 775.32566 246.2
[M+H-H2O]+ 719.35976 254.4
[M+HCOO]- 781.36070 268.6
[M+CH3COO]- 795.37635 281.4
[M+Na-2H]- 757.33717 256.6
[M]+ 736.36195 255.8
[M]- 736.36305 255.8
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.