CID 134815742

Benzyl-dihydroxy-trimethyl-methylene-[?]dione

Structural Information

Molecular Formula
C28H35NO5
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@H]([C@@H]1O)C)C)O
InChI
InChI=1S/C28H35NO5/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/h5-8,10-14,16-18,21-22,24-26,31-32H,4,9,15H2,1-3H3,(H,29,33)/b12-8+,14-13+/t16-,17-,18?,21-,22-,24-,25+,26+,28+/m0/s1
InChIKey
OZDYYVVFUQMENY-CCXIHKBQSA-N
Compound name
(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10-diene-3,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.25153 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.25881 213.8
[M+Na]+ 488.24075 219.3
[M-H]- 464.24425 216.1
[M+NH4]+ 483.28535 220.6
[M+K]+ 504.21469 214.2
[M+H-H2O]+ 448.24879 210.0
[M+HCOO]- 510.24973 219.7
[M+CH3COO]- 524.26538 228.5
[M+Na-2H]- 486.22620 206.8
[M]+ 465.25098 206.6
[M]- 465.25208 206.6
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.