CID 134816094

Benzyl(tetramethyl)[?]trione

Structural Information

Molecular Formula
C28H33NO5
SMILES
C[C@H]1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)C/C=C(/C1=O)\C)C)C
InChI
InChI=1S/C28H33NO5/c1-16-9-8-12-20-25-27(4,34-25)18(3)23-21(15-19-10-6-5-7-11-19)29-26(32)28(20,23)33-22(30)14-13-17(2)24(16)31/h5-8,10-13,16,18,20-21,23,25H,9,14-15H2,1-4H3,(H,29,32)/b12-8+,17-13+/t16-,18-,20-,21-,23-,25?,27+,28+/m0/s1
InChIKey
XNIXILZHFOBLTQ-BJLDMRSZSA-N
Compound name
(1S,5E,8S,10E,12S,15R,16S,17S,18S)-18-benzyl-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-5,10-diene-3,7,20-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.23587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.24315 205.9
[M+Na]+ 486.22509 214.8
[M-H]- 462.22859 212.6
[M+NH4]+ 481.26969 211.1
[M+K]+ 502.19903 213.2
[M+H-H2O]+ 446.23313 203.3
[M+HCOO]- 508.23407 212.7
[M+CH3COO]- 522.24972 213.0
[M+Na-2H]- 484.21054 203.7
[M]+ 463.23532 207.0
[M]- 463.23642 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.