CID 22833564

[(2s,3r,4r,5s,6r)-2-{[(2r,3s,4r,5r,6s)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6e)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

Structural Information

Molecular Formula
C28H50N2O19P2
SMILES
CC(CC/C=C(\C)/CC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)O)O)NC(=O)O
InChI
InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
InChIKey
YBYNXPYEWMVKMB-HNLAPQKRSA-N
Compound name
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[hydroxy-[hydroxy-[(6E)-3,7,10-trimethylundeca-6,9-dienoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.2483 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.25558 250.5
[M+Na]+ 803.23752 252.9
[M+NH4]+ 798.28212 252.1
[M+K]+ 819.21146 252.5
[M-H]- 779.24102 245.4
[M+Na-2H]- 801.22297 266.7
[M]+ 780.24775 250.3
[M]- 780.24885 250.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.