CID 3058062

Vufb-9999

Structural Information

Molecular Formula
C29H37NO3
SMILES
CCOC(=O)C1(CCN(CC1)CCCC(=O)C2=CC3=C(CCCCC3)C=C2)C4=CC=CC=C4
InChI
InChI=1S/C29H37NO3/c1-2-33-28(32)29(26-12-7-4-8-13-26)17-20-30(21-18-29)19-9-14-27(31)25-16-15-23-10-5-3-6-11-24(23)22-25/h4,7-8,12-13,15-16,22H,2-3,5-6,9-11,14,17-21H2,1H3
InChIKey
IXGASXWMNVXEHM-UHFFFAOYSA-N
Compound name
ethyl 1-[4-oxo-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.27734 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.28462 213.4
[M+Na]+ 470.26656 222.8
[M+NH4]+ 465.31116 220.7
[M+K]+ 486.24050 213.8
[M-H]- 446.27006 218.1
[M+Na-2H]- 468.25201 219.7
[M]+ 447.27679 216.2
[M]- 447.27789 216.2
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.