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]+ 448.28462 215.3
[M+Na]+ 470.26656 221.4
[M-H]- 446.27006 221.4
[M+NH4]+ 465.31116 228.7
[M+K]+ 486.24050 216.2
[M+H-H2O]+ 430.27460 206.5
[M+HCOO]- 492.27554 219.5
[M+CH3COO]- 506.29119 221.1
[M+Na-2H]- 468.25201 212.4
[M]+ 447.27679 214.7
[M]- 447.27789 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.