CID 168265071

Usambariphane d

Structural Information

Molecular Formula
C38H48O15
SMILES
CCC(=O)O[C@@H]1[C@H]([C@H](C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]([C@@H]([C@@H]2[C@@H]3[C@]1(CCC(=O)O3)OC(=O)C4=CC=CC=C4)OC(=O)C)(C)O)O)C)(C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C38H48O15/c1-9-25(42)51-33-28(48-21(3)39)32(50-23(5)41)35(6,7)17-15-20(2)29(44)37(47)19-36(8,46)30(49-22(4)40)27(37)31-38(33,18-16-26(43)52-31)53-34(45)24-13-11-10-12-14-24/h10-15,17,20,27-28,30-33,46-47H,9,16,18-19H2,1-8H3/b17-15+/t20-,27+,28-,30+,31+,32+,33+,36+,37+,38-/m0/s1
InChIKey
WVEOTFPLWFDNQI-UAZHYMMVSA-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-7,18-dioxo-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

744.2993 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.30658 253.9
[M+Na]+ 767.28852 259.0
[M-H]- 743.29202 256.2
[M+NH4]+ 762.33312 255.5
[M+K]+ 783.26246 239.5
[M+H-H2O]+ 727.29656 233.8
[M+HCOO]- 789.29750 257.1
[M+CH3COO]- 803.31315 278.8
[M+Na-2H]- 765.27397 272.8
[M]+ 744.29875 265.6
[M]- 744.29985 265.6
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.