CID 165368703

An acyl-lipid a(4-)

Structural Information

Molecular Formula
C27H42N2O26P2
SMILES
C(CO)C(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)CCOC=O)NC(=O)CCOC=O)OP(=O)(O)O)NC(=O)CCOC=O
InChI
InChI=1S/C27H42N2O26P2/c30-5-1-18(37)52-24-20(28-16(35)2-6-46-11-32)27(55-57(43,44)45)51-15(22(24)39)10-49-26-21(29-17(36)3-7-47-12-33)25(53-19(38)4-8-48-13-34)23(14(9-31)50-26)54-56(40,41)42/h11-15,20-27,30-31,39H,1-10H2,(H,28,35)(H,29,36)(H2,40,41,42)(H2,43,44,45)/t14-,15-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKey
AVMDGISPFHVPRA-BNDUCDJISA-N
Compound name
[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.1501 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.15738 260.0
[M+Na]+ 895.13932 255.4
[M-H]- 871.14282 261.1
[M+NH4]+ 890.18392 258.6
[M+K]+ 911.11326 252.1
[M+H-H2O]+ 855.14736 249.7
[M+HCOO]- 917.14830 260.1
[M+CH3COO]- 931.16395 263.6
[M+Na-2H]- 893.12477 283.3
[M]+ 872.14955 248.6
[M]- 872.15065 248.6
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.