CID 168265072

Usambariphane e

Structural Information

Molecular Formula
C39H50O15
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H]([C@@]2(CCC(=O)O[C@@H]2[C@H]3[C@H]([C@](C[C@@]3(C1=O)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
InChI
InChI=1S/C39H50O15/c1-20(2)34(45)53-33-28(49-22(4)40)32(51-24(6)42)36(7,8)17-15-21(3)29(44)38(48)19-37(9,47)30(50-23(5)41)27(38)31-39(33,18-16-26(43)52-31)54-35(46)25-13-11-10-12-14-25/h10-15,17,20-21,27-28,30-33,47-48H,16,18-19H2,1-9H3/b17-15+/t21-,27+,28-,30+,31+,32+,33+,37+,38+,39-/m0/s1
InChIKey
LWQVRANAHMRQTE-FJYMSBHPSA-N
Compound name
[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,12,13-triacetyloxy-4,6-dihydroxy-4,8,11,11-tetramethyl-14-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-15-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.31494 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.32222 256.1
[M+Na]+ 781.30416 261.0
[M-H]- 757.30766 259.2
[M+NH4]+ 776.34876 257.9
[M+K]+ 797.27810 241.2
[M+H-H2O]+ 741.31220 235.7
[M+HCOO]- 803.31314 259.5
[M+CH3COO]- 817.32879 282.2
[M+Na-2H]- 779.28961 276.0
[M]+ 758.31439 269.9
[M]- 758.31549 269.9
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.