CID 3010865

(acetoxy-dihydroxy-hexamethyl-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]4[C@@H](C(=C3)C)O)C)O)C)OC(=O)C)OC(=O)C5=CC=CC=C5NC
InChI
InChI=1S/C31H39NO7/c1-15-13-20-23(24(15)34)25(35)16(2)14-22-29(7)28(5,6)31(29,39-18(4)33)26(17(3)30(20,22)37)38-27(36)19-11-9-10-12-21(19)32-8/h9-14,17,20,22-23,25-26,32,35,37H,1-8H3/t17-,20-,22+,23+,25-,26-,29-,30+,31-/m1/s1
InChIKey
GZSLAHJKNTVOIN-FFSRPDIESA-N
Compound name
[(1S,2R,6R,7S,10S,11R,13R,14R,15R)-13-acetyloxy-1,7-dihydroxy-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

537.27264 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.27992 216.4
[M+Na]+ 560.26186 224.6
[M-H]- 536.26536 224.1
[M+NH4]+ 555.30646 227.9
[M+K]+ 576.23580 224.6
[M+H-H2O]+ 520.26990 214.8
[M+HCOO]- 582.27084 223.9
[M+CH3COO]- 596.28649 251.6
[M+Na-2H]- 558.24731 215.7
[M]+ 537.27209 223.0
[M]- 537.27319 223.0
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.