CID 102076240

Pyramidaglain a

Structural Information

Molecular Formula
C40H42N2O9
SMILES
CC(=O)O[C@H]1[C@]2([C@H]([C@@H]([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C(=O)NCCCCNC(=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)OC
InChI
InChI=1S/C40H42N2O9/c1-25(43)50-38-39(46)34-31(49-4)23-30(48-3)24-32(34)51-40(38,28-17-19-29(47-2)20-18-28)33(26-13-7-5-8-14-26)35(39)37(45)42-22-12-11-21-41-36(44)27-15-9-6-10-16-27/h5-10,13-20,23-24,33,35,38,46H,11-12,21-22H2,1-4H3,(H,41,44)(H,42,45)/t33-,35+,38+,39+,40+/m0/s1
InChIKey
ATBNEOBCDJFLSX-AOLICVLISA-N
Compound name
[(1S,9S,10R,11S,12R)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.289 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.29628 263.0
[M+Na]+ 717.27822 263.3
[M-H]- 693.28172 273.2
[M+NH4]+ 712.32282 265.3
[M+K]+ 733.25216 263.7
[M+H-H2O]+ 677.28626 250.8
[M+HCOO]- 739.28720 273.7
[M+CH3COO]- 753.30285 281.4
[M+Na-2H]- 715.26367 261.8
[M]+ 694.28845 270.3
[M]- 694.28955 270.3
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.