CID 463004

Rd4-2053

Structural Information

Molecular Formula
C41H40O8
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C6=CC=CC=C6)COC(=O)C7=CC=CC=C7
InChI
InChI=1S/C41H40O8/c1-24-22-40-25(2)20-31-32(39(31,3)4)30(33(40)42)21-29(23-47-36(43)26-14-8-5-9-15-26)35(49-38(45)28-18-12-7-13-19-28)41(40,46)34(24)48-37(44)27-16-10-6-11-17-27/h5-19,21-22,25,30-32,34-35,46H,20,23H2,1-4H3/t25-,30+,31-,32+,34+,35-,40+,41-/m1/s1
InChIKey
SYQHUNIVKRRLEN-VSXCSJOOSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-dibenzoyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.27234 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.27962 247.1
[M+Na]+ 683.26156 253.5
[M-H]- 659.26506 259.9
[M+NH4]+ 678.30616 251.8
[M+K]+ 699.23550 253.8
[M+H-H2O]+ 643.26960 243.9
[M+HCOO]- 705.27054 254.4
[M+CH3COO]- 719.28619 251.0
[M+Na-2H]- 681.24701 243.0
[M]+ 660.27179 250.4
[M]- 660.27289 250.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.