CID 168280045

Chembl5188738

Structural Information

Molecular Formula
C43H67NO13
SMILES
CO[C@@H](CC/C=C\CCCCC(=O)CCCCC(=O)CC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(=O)NCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C43H67NO13/c1-55-36(41(52)44-28-27-31-25-26-34(47)35(48)30-31)24-16-12-8-7-11-15-21-33(46)23-18-17-22-32(45)20-14-10-6-4-2-3-5-9-13-19-29-56-43-39(51)37(49)38(50)40(57-43)42(53)54/h6,8,10,12,25-26,30,36-40,43,47-51H,2-5,7,9,11,13-24,27-29H2,1H3,(H,44,52)(H,53,54)/b10-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
InChIKey
XSFUIKFWSIGOPC-XVRDXBJXSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(9Z,23Z,27S)-28-[2-(3,4-dihydroxyphenyl)ethylamino]-27-methoxy-13,18,28-trioxooctacosa-9,23-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

805.46124 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.46852 271.2
[M+Na]+ 828.45046 274.3
[M-H]- 804.45396 271.5
[M+NH4]+ 823.49506 273.3
[M+K]+ 844.42440 272.7
[M+H-H2O]+ 788.45850 270.5
[M+HCOO]- 850.45944 274.0
[M+CH3COO]- 864.47509 294.3
[M+Na-2H]- 826.43591 252.0
[M]+ 805.46069 266.1
[M]- 805.46179 266.1
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.