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 251.2
[M+Na]+ 803.23752 249.2
[M-H]- 779.24102 252.1
[M+NH4]+ 798.28212 251.1
[M+K]+ 819.21146 246.2
[M+H-H2O]+ 763.24556 239.6
[M+HCOO]- 825.24650 252.8
[M+CH3COO]- 839.26215 256.4
[M+Na-2H]- 801.22297 277.1
[M]+ 780.24775 248.9
[M]- 780.24885 248.9
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.