CID 168265149

Usambariphane c

Structural Information

Molecular Formula
C38H50O15
SMILES
CCC(=O)O[C@@H]1[C@H]([C@H](C(/C=C/[C@@H]([C@@H]([C@]2(C[C@@]([C@@H]([C@@H]2[C@@H]3[C@]1(CCC(=O)O3)OC(=O)C4=CC=CC=C4)O)(C)O)O)OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C38H50O15/c1-9-25(42)51-33-28(48-21(3)39)32(50-23(5)41)35(6,7)17-15-20(2)30(49-22(4)40)37(47)19-36(8,46)29(44)27(37)31-38(33,18-16-26(43)52-31)53-34(45)24-13-11-10-12-14-24/h10-15,17,20,27-33,44,46-47H,9,16,18-19H2,1-8H3/b17-15+/t20-,27+,28-,29+,30-,31+,32+,33+,36+,37+,38-/m0/s1
InChIKey
FMRWUTLXPDTYTF-DMGAJILMSA-N
Compound name
[(1R,2R,3R,4R,6R,7S,8S,9E,12S,13S,14R,15S)-7,12,13-triacetyloxy-3,4,6-trihydroxy-4,8,11,11-tetramethyl-18-oxo-14-propanoyloxy-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

746.31494 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32222 255.2
[M+Na]+ 769.30416 260.2
[M-H]- 745.30766 257.2
[M+NH4]+ 764.34876 256.8
[M+K]+ 785.27810 241.4
[M+H-H2O]+ 729.31220 235.0
[M+HCOO]- 791.31314 258.3
[M+CH3COO]- 805.32879 277.8
[M+Na-2H]- 767.28961 274.3
[M]+ 746.31439 266.7
[M]- 746.31549 266.7
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.