CID 16078237

(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]pentanedioic acid

Structural Information

Molecular Formula
C35H61NO16
SMILES
CC(CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C35H61NO16/c1-21(49-35-32(30(45)28(43)24(20-38)51-35)52-34-31(46)29(44)27(42)23(19-37)50-34)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25(39)36-22(33(47)48)17-18-26(40)41/h2-3,21-24,27-32,34-35,37-38,42-46H,4-20H2,1H3,(H,36,39)(H,40,41)(H,47,48)/b3-2-/t21?,22-,23+,24+,27+,28+,29-,30-,31+,32+,34-,35+/m0/s1
InChIKey
UIZNZBODFGNPRP-HXKXUXSHSA-N
Compound name
(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]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.39905 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.40633 260.3
[M+Na]+ 774.38827 258.0
[M-H]- 750.39177 256.5
[M+NH4]+ 769.43287 259.5
[M+K]+ 790.36221 254.8
[M+H-H2O]+ 734.39631 248.0
[M+HCOO]- 796.39725 260.8
[M+CH3COO]- 810.41290 283.3
[M+Na-2H]- 772.37372 287.3
[M]+ 751.39850 265.2
[M]- 751.39960 265.2
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.