CID 6474905

[benzyl-(hydroxymethyl)-trimethyl-oxo-[?]yl] acetate

Structural Information

Molecular Formula
C30H39NO4
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)CO
InChI
InChI=1S/C30H39NO4/c1-19-9-8-12-25-17-24(18-32)21(3)28-26(16-23-10-6-5-7-11-23)31-29(34)30(25,28)27(35-22(4)33)14-13-20(2)15-19/h5-8,10-14,17,19-21,25-28,32H,9,15-16,18H2,1-4H3,(H,31,34)/b12-8+,14-13+/t19-,20+,21+,25-,26-,27+,28-,30+/m0/s1
InChIKey
DCDYEIICKCUNNP-SMIRNYDLSA-N
Compound name
[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-13-(hydroxymethyl)-5,7,14-trimethyl-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

477.2879 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.29518 218.5
[M+Na]+ 500.27712 222.3
[M-H]- 476.28062 220.5
[M+NH4]+ 495.32172 226.5
[M+K]+ 516.25106 216.8
[M+H-H2O]+ 460.28516 213.3
[M+HCOO]- 522.28610 226.8
[M+CH3COO]- 536.30175 232.1
[M+Na-2H]- 498.26257 211.2
[M]+ 477.28735 213.2
[M]- 477.28845 213.2
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.