CID 504732

[carboxyoxy-hydroxy-tetramethyl-oxo-(2-oxoethyl)[?]yl] 2-(methylamino)benzoate

Structural Information

Molecular Formula
C30H35NO8
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CC=O)C)O)OC(=O)O)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C30H35NO8/c1-15-12-20-19(23(15)33)13-17(10-11-32)14-21-24-28(3,4)30(24,39-27(35)36)25(16(2)29(20,21)37)38-26(34)18-8-6-7-9-22(18)31-5/h6-9,11-12,14,16,19-21,24-25,31,37H,10,13H2,1-5H3,(H,35,36)/t16-,19+,20-,21+,24-,25-,29+,30-/m1/s1
InChIKey
DLJWCEICQPYXGZ-DMQBLQNWSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-13-carboxyoxy-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-(2-oxoethyl)-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

537.23627 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24355 217.9
[M+Na]+ 560.22549 224.8
[M-H]- 536.22899 225.3
[M+NH4]+ 555.27009 227.2
[M+K]+ 576.19943 224.8
[M+H-H2O]+ 520.23353 215.6
[M+HCOO]- 582.23447 226.5
[M+CH3COO]- 596.25012 249.8
[M+Na-2H]- 558.21094 217.0
[M]+ 537.23572 223.9
[M]- 537.23682 223.9
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.