CID 165368657

A lipid iib

Structural Information

Molecular Formula
C30H51N3O27P2
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)CCO)NC(=O)CCO)O)OC(=O)CCO)NC(=O)CCOC=O)O)O)N
InChI
InChI=1S/C30H51N3O27P2/c31-13-10-52-30(24(45)22(13)43)60-62(49,50)59-29-20(33-17(40)4-8-51-12-38)26(56-18(41)2-6-35)23(44)15(55-29)11-53-28-21(32-16(39)1-5-34)27(57-19(42)3-7-36)25(14(9-37)54-28)58-61(46,47)48/h12-15,20-30,34-37,43-45H,1-11,31H2,(H,32,39)(H,33,40)(H,49,50)(H2,46,47,48)/t13-,14+,15+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1
InChIKey
APKZXTSTYQYYSM-WQKSWKILSA-N
Compound name
[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-3-(3-formyloxypropanoylamino)-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-4-yl] 3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.2185 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.22578 275.0
[M+Na]+ 970.20772 277.5
[M+NH4]+ 965.25232 277.4
[M+K]+ 986.18166 278.1
[M-H]- 946.21122 271.3
[M+Na-2H]- 968.19317 294.8
[M]+ 947.21795 276.0
[M]- 947.21905 276.0
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.