CID 315180

58028-01-6

Structural Information

Molecular Formula
C29H37NO3
SMILES
CC(=O)C12C(N1C3=CC=CC=C3)CC4C2(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C
InChI
InChI=1S/C29H37NO3/c1-18(31)29-26(30(29)21-8-6-5-7-9-21)17-25-23-11-10-20-16-22(33-19(2)32)12-14-27(20,3)24(23)13-15-28(25,29)4/h5-10,22-26H,11-17H2,1-4H3
InChIKey
DFKOUTRWITVKNF-UHFFFAOYSA-N
Compound name
(6-acetyl-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.27734 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.284616 215.3
[M+Na]+ 470.266558 221.4
[M-H]- 446.270064 221.4
[M+NH4]+ 465.311163 228.7
[M+K]+ 486.240498 216.2
[M+H-H2O]+ 430.274600 206.5
[M+HCOO]- 492.275541 219.5
[M+CH3COO]- 506.291191 221.1
[M+Na-2H]- 468.252006 212.4
[M]+ 447.27679142 214.7
[M]- 447.27788858 214.7
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.