CID 16078242

Ethyl (2s)-2-[[(z)-17-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyoctadec-9-enoyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C41H67NO14
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCCC/C=C\CCCCCCC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C41H67NO14/c1-3-52-39(51)29(24-28-21-17-15-18-22-28)42-32(45)23-19-14-12-10-8-6-4-5-7-9-11-13-16-20-27(2)53-41-38(36(49)34(47)31(26-44)55-41)56-40-37(50)35(48)33(46)30(25-43)54-40/h4-5,15,17-18,21-22,27,29-31,33-38,40-41,43-44,46-50H,3,6-14,16,19-20,23-26H2,1-2H3,(H,42,45)/b5-4-/t27?,29-,30+,31+,33+,34+,35-,36-,37+,38+,40-,41+/m0/s1
InChIKey
CVJCDRSHUVXIFT-LCPZGQQLSA-N
Compound name
ethyl (2S)-2-[[(Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

797.4562 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.46348 277.1
[M+Na]+ 820.44542 277.4
[M-H]- 796.44892 273.8
[M+NH4]+ 815.49002 277.1
[M+K]+ 836.41936 271.7
[M+H-H2O]+ 780.45346 263.2
[M+HCOO]- 842.45440 278.1
[M+CH3COO]- 856.47005 292.9
[M+Na-2H]- 818.43087 303.6
[M]+ 797.45565 287.2
[M]- 797.45675 287.2
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.