CID 3010864

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

Structural Information

Molecular Formula
C31H39NO7
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)CO)C)O)C)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C31H39NO7/c1-16-12-22-21(25(16)35)13-19(15-33)14-24-29(6)28(4,5)31(29,39-18(3)34)26(17(2)30(22,24)37)38-27(36)20-10-8-9-11-23(20)32-7/h8-12,14,17,21-22,24,26,32-33,37H,13,15H2,1-7H3/t17-,21+,22-,24+,26-,29-,30+,31-/m1/s1
InChIKey
UEMZKIAXCLBETE-JSJGWXKTSA-N
Compound name
[(1S,2R,6S,10S,11R,13R,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,11,12,12,15-pentamethyl-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

537.27264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.27992 217.7
[M+Na]+ 560.26186 225.3
[M-H]- 536.26536 225.1
[M+NH4]+ 555.30646 229.0
[M+K]+ 576.23580 225.1
[M+H-H2O]+ 520.26990 215.8
[M+HCOO]- 582.27084 225.4
[M+CH3COO]- 596.28649 250.3
[M+Na-2H]- 558.24731 217.3
[M]+ 537.27209 223.9
[M]- 537.27319 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.