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 212.6
[M+Na]+ 490.21012 214.3
[M-H]- 466.21362 223.1
[M+NH4]+ 485.25472 221.2
[M+K]+ 506.18406 208.7
[M+H-H2O]+ 450.21816 200.6
[M+HCOO]- 512.21910 229.9
[M+CH3COO]- 526.23475 219.2
[M+Na-2H]- 488.19557 211.5
[M]+ 467.22035 210.2
[M]- 467.22145 210.2
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.