CID 6474904

(benzyl-tetramethyl-oxo-[?]yl) acetate

Structural Information

Molecular Formula
C30H39NO3
SMILES
C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C
InChI
InChI=1S/C30H39NO3/c1-19-10-9-13-25-17-21(3)22(4)28-26(18-24-11-7-6-8-12-24)31-29(33)30(25,28)27(34-23(5)32)15-14-20(2)16-19/h6-9,11-15,17,19-20,22,25-28H,10,16,18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,20+,22+,25-,26-,27+,28-,30+/m0/s1
InChIKey
YXPQASAXLVDDEP-HKNRBTDLSA-N
Compound name
[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.293 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.30028 215.2
[M+Na]+ 484.28222 219.6
[M-H]- 460.28572 218.5
[M+NH4]+ 479.32682 224.6
[M+K]+ 500.25616 214.0
[M+H-H2O]+ 444.29026 209.6
[M+HCOO]- 506.29120 224.8
[M+CH3COO]- 520.30685 232.1
[M+Na-2H]- 482.26767 207.9
[M]+ 461.29245 210.1
[M]- 461.29355 210.1
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.