CID 3010863

(acetoxy-hydroxy-hexamethyl-oxo-[?]yl) 2-(methylamino)benzoate

Structural Information

Molecular Formula
C31H39NO6
SMILES
C[C@@H]1[C@H]([C@@]2([C@@](C2(C)C)([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)C)C)O)C)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C31H39NO6/c1-16-13-21-22(15-17(2)25(21)34)30(36)18(3)26(37-27(35)20-11-9-10-12-23(20)32-8)31(38-19(4)33)28(5,6)29(31,7)24(30)14-16/h9-12,14-15,18,21-22,24,26,32,36H,13H2,1-8H3/t18-,21+,22-,24+,26-,29-,30+,31-/m1/s1
InChIKey
ODSRUURWPVAZKI-LYJXPSKMSA-N
Compound name
[(1S,2R,6S,10S,11R,13R,14R,15R)-13-acetyloxy-1-hydroxy-4,8,11,12,12,15-hexamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.2777 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.28498 214.9
[M+Na]+ 544.26692 223.1
[M-H]- 520.27042 223.6
[M+NH4]+ 539.31152 227.5
[M+K]+ 560.24086 222.7
[M+H-H2O]+ 504.27496 212.5
[M+HCOO]- 566.27590 223.9
[M+CH3COO]- 580.29155 250.0
[M+Na-2H]- 542.25237 214.3
[M]+ 521.27715 221.1
[M]- 521.27825 221.1
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.