CID 3057129

V 404

Structural Information

Molecular Formula
C33H38NO4
SMILES
CCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H38NO4/c1-3-32(35)37-23-31(27-12-8-5-9-13-27)33(36)38-30-20-28-18-19-29(21-30)34(28,2)22-24-14-16-26(17-15-24)25-10-6-4-7-11-25/h4-17,28-31H,3,18-23H2,1-2H3/q+1
InChIKey
UZDVJFFABGTLAH-UHFFFAOYSA-N
Compound name
[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenyl-3-propanoyloxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2801 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28738 234.3
[M+Na]+ 535.26932 234.2
[M-H]- 511.27282 242.7
[M+NH4]+ 530.31392 242.2
[M+K]+ 551.24326 223.0
[M+H-H2O]+ 495.27736 224.5
[M+HCOO]- 557.27830 244.7
[M+CH3COO]- 571.29395 236.2
[M+Na-2H]- 533.25477 231.4
[M]+ 512.27955 231.9
[M]- 512.28065 231.9
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.