CID 168265198

Usambariphane f

Structural Information

Molecular Formula
C39H52O15
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@]([C@H]([C@@]2([C@@H]1OC(=O)C)O)OC(=O)C)(C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)OC(=O)C(C)C)O)OC(=O)C)(C)C
InChI
InChI=1S/C39H52O15/c1-19(2)34(46)53-30-21(4)29(52-35(47)26-15-13-12-14-16-26)27-31(45)38(11,54-25(8)43)36(51-24(7)42)39(27,48)32(49-22(5)40)20(3)17-18-37(9,10)33(28(30)44)50-23(6)41/h12-20,27-33,36,44-45,48H,4H2,1-3,5-11H3/b18-17+/t20-,27-,28+,29-,30-,31+,32+,33+,36+,38-,39+/m0/s1
InChIKey
PEJKVQFGKUBQKT-VTJZNAOASA-N
Compound name
[(1R,2S,3S,3aR,4R,5S,6E,9S,10S,11S,13R,13aR)-2,3,4,9-tetraacetyloxy-1,3a,10-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.3306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.33788 252.3
[M+Na]+ 783.31982 258.5
[M-H]- 759.32332 256.8
[M+NH4]+ 778.36442 254.8
[M+K]+ 799.29376 237.3
[M+H-H2O]+ 743.32786 230.1
[M+HCOO]- 805.32880 256.4
[M+CH3COO]- 819.34445 282.5
[M+Na-2H]- 781.30527 273.8
[M]+ 760.33005 268.6
[M]- 760.33115 268.6
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.