CID 44255114

Benzyl-hydroxy-tetramethyl-[?]trione

Structural Information

Molecular Formula
C28H33NO5
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)C/C=C(/C1=O)\C)C)C)O
InChI
InChI=1S/C28H33NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-13,16,21-22,24,26,32H,9,14-15H2,1-4H3,(H,29,33)/b12-8+,17-13+/t16-,21-,22-,24-,26+,28+/m0/s1
InChIKey
ZXLCFNNJGGXTCQ-PYMGKZKNSA-N
Compound name
(1S,5E,8S,10E,12S,13S,16S,17S)-17-benzyl-13-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.23587 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.24315 211.7
[M+Na]+ 486.22509 218.6
[M-H]- 462.22859 215.8
[M+NH4]+ 481.26969 219.3
[M+K]+ 502.19903 214.2
[M+H-H2O]+ 446.23313 207.5
[M+HCOO]- 508.23407 220.6
[M+CH3COO]- 522.24972 230.0
[M+Na-2H]- 484.21054 205.9
[M]+ 463.23532 207.6
[M]- 463.23642 207.6
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.