CID 165368719

A lipid iia

Structural Information

Molecular Formula
C29H51N3O26P2
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)CCO)O)O)N
InChI
InChI=1S/C29H51N3O26P2/c30-12-10-50-29(23(44)21(12)42)58-60(48,49)57-28-19(31-15(38)1-5-33)25(54-17(40)3-7-35)22(43)14(53-28)11-51-27-20(32-16(39)2-6-34)26(55-18(41)4-8-36)24(13(9-37)52-27)56-59(45,46)47/h12-14,19-29,33-37,42-44H,1-11,30H2,(H,31,38)(H,32,39)(H,48,49)(H2,45,46,47)/t12-,13+,14+,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKey
ISRITJBNEADGKI-KJZCRYCBSA-N
Compound name
[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-hydroxypropanoylamino)oxan-4-yl] 3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.22363 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.23091 276.8
[M+Na]+ 942.21285 271.7
[M-H]- 918.21635 277.9
[M+NH4]+ 937.25745 275.7
[M+K]+ 958.18679 273.3
[M+H-H2O]+ 902.22089 268.6
[M+HCOO]- 964.22183 276.6
[M+CH3COO]- 978.23748 279.6
[M+Na-2H]- 940.19830 305.2
[M]+ 919.22308 266.2
[M]- 919.22418 266.2
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.