CID 6913711

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

Structural Information

Molecular Formula
C46H48N4O4
SMILES
CN1C2CC(CC1CC2)OC(=O)/C(=C\C3=CC=CC=C3)/C4=CC(=CC=C4)N=NC5=CC=CC(=C5)/C(=C/C6=CC=CC=C6)/C(=O)OC7CC8N(C(C7)CC8)C
InChI
InChI=1S/C46H48N4O4/c1-49-37-19-20-38(49)28-41(27-37)53-45(51)43(23-31-11-5-3-6-12-31)33-15-9-17-35(25-33)47-48-36-18-10-16-34(26-36)44(24-32-13-7-4-8-14-32)46(52)54-42-29-39-21-22-40(30-42)50(39)2/h3-18,23-26,37-42H,19-22,27-30H2,1-2H3/b43-23-,44-24-,48-47?
InChIKey
ZFFYTKQEQWPSPA-MZTXJJABSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[3-[[3-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.36755 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.37483 262.9
[M+Na]+ 743.35677 256.8
[M-H]- 719.36027 275.4
[M+NH4]+ 738.40137 261.2
[M+K]+ 759.33071 251.0
[M+H-H2O]+ 703.36481 247.9
[M+HCOO]- 765.36575 268.8
[M+CH3COO]- 779.38140 262.5
[M+Na-2H]- 741.34222 252.3
[M]+ 720.36700 257.2
[M]- 720.36810 257.2
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.