CID 155526983

Chembl4458106

Structural Information

Molecular Formula
C41H65NO12
SMILES
CO[C@@H](CC/C=C\CCCCC(=O)CCCCC(=O)CCCCCCCCCCO[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
InChI
InChI=1S/C41H65NO12/c1-52-34(39(49)42-28-27-30-23-25-33(45)26-24-30)22-14-10-6-5-9-13-19-32(44)21-16-15-20-31(43)18-12-8-4-2-3-7-11-17-29-53-41-37(48)35(46)36(47)38(54-41)40(50)51/h6,10,23-26,34-38,41,45-48H,2-5,7-9,11-22,27-29H2,1H3,(H,42,49)(H,50,51)/b10-6-/t34-,35-,36-,37+,38-,41+/m0/s1
InChIKey
FWKNOWWFSJCQHN-GXKJQEETSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(Z,25S)-26-[2-(4-hydroxyphenyl)ethylamino]-25-methoxy-11,16,26-trioxohexacos-21-enoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.4507 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.45798 264.2
[M+Na]+ 786.43992 268.9
[M-H]- 762.44342 264.0
[M+NH4]+ 781.48452 267.5
[M+K]+ 802.41386 266.4
[M+H-H2O]+ 746.44796 265.0
[M+HCOO]- 808.44890 268.7
[M+CH3COO]- 822.46455 287.8
[M+Na-2H]- 784.42537 246.4
[M]+ 763.45015 259.7
[M]- 763.45125 259.7
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.