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 281.5
[M+Na]+ 970.20772 276.0
[M-H]- 946.21122 282.9
[M+NH4]+ 965.25232 280.2
[M+K]+ 986.18166 276.9
[M+H-H2O]+ 930.21576 273.3
[M+HCOO]- 992.21670 281.1
[M+CH3COO]- 1006.2324 284.0
[M+Na-2H]- 968.19317 309.6
[M]+ 947.21795 270.1
[M]- 947.21905 270.1
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.