CID 16078238

(2s)-2-[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]oxyoctadecanoylamino]butanedioic acid

Structural Information

Molecular Formula
C34H61NO16
SMILES
CC(CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=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/C34H61NO16/c1-20(48-34-31(29(44)27(42)23(19-37)50-34)51-33-30(45)28(43)26(41)22(18-36)49-33)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(38)35-21(32(46)47)17-25(39)40/h20-23,26-31,33-34,36-37,41-45H,2-19H2,1H3,(H,35,38)(H,39,40)(H,46,47)/t20?,21-,22+,23+,26+,27+,28-,29-,30+,31+,33-,34+/m0/s1
InChIKey
YLOSLLRXHYJNMU-GDFXFZFJSA-N
Compound name
(2S)-2-[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]oxyoctadecanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.39905 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.40633 259.1
[M+Na]+ 762.38827 257.0
[M-H]- 738.39177 255.2
[M+NH4]+ 757.43287 258.3
[M+K]+ 778.36221 253.8
[M+H-H2O]+ 722.39631 247.0
[M+HCOO]- 784.39725 259.7
[M+CH3COO]- 798.41290 281.5
[M+Na-2H]- 760.37372 286.2
[M]+ 739.39850 264.1
[M]- 739.39960 264.1
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.