CID 171391791

Phaeomoniecin d

Structural Information

Molecular Formula
C44H66O17
SMILES
CCCCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C44H66O17/c1-3-5-7-9-11-13-15-17-25-19-27(21-29(47)33(25)41(54)55)57-42(56)34-26(18-16-14-12-10-8-6-4-2)20-28(58-43-39(52)37(50)35(48)31(23-45)60-43)22-30(34)59-44-40(53)38(51)36(49)32(24-46)61-44/h19-22,31-32,35-40,43-53H,3-18,23-24H2,1-2H3,(H,54,55)/t31-,32-,35+,36-,37+,38+,39-,40-,43-,44-/m1/s1
InChIKey
RFNVSJROQFSJNW-ZIFFENNXSA-N
Compound name
2-hydroxy-6-nonyl-4-[2-nonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.43 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43728 282.8
[M+Na]+ 889.41922 286.2
[M-H]- 865.42272 280.4
[M+NH4]+ 884.46382 283.9
[M+K]+ 905.39316 278.0
[M+H-H2O]+ 849.42726 271.6
[M+HCOO]- 911.42820 284.8
[M+CH3COO]- 925.44385 287.8
[M+Na-2H]- 887.40467 308.8
[M]+ 866.42945 292.0
[M]- 866.43055 292.0
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.