CID 135666665

3-phenyl-2-(p-hydroxy-m-phenylazophenyl)acrylic acid 3-tropanyl ester hydrate

Structural Information

Molecular Formula
C29H29N3O3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)/C(=C/C3=CC=CC=C3)/C4=CC(=C(C=C4)O)N=NC5=CC=CC=C5
InChI
InChI=1S/C29H29N3O3/c1-32-23-13-14-24(32)19-25(18-23)35-29(34)26(16-20-8-4-2-5-9-20)21-12-15-28(33)27(17-21)31-30-22-10-6-3-7-11-22/h2-12,15-17,23-25,33H,13-14,18-19H2,1H3/b26-16+,31-30?/t23-,24+,25?
InChIKey
WDLORRLKBRVRBX-OEGMWYEZSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-hydroxy-3-phenyldiazenylphenyl)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.2209 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.22818 215.4
[M+Na]+ 490.21012 227.4
[M+NH4]+ 485.25472 222.3
[M+K]+ 506.18406 220.4
[M-H]- 466.21362 223.0
[M+Na-2H]- 488.19557 222.6
[M]+ 467.22035 219.1
[M]- 467.22145 219.1
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.