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]+ 873.157376 260.0
[M+Na]+ 895.139318 255.4
[M-H]- 871.142824 261.1
[M+NH4]+ 890.183923 258.6
[M+K]+ 911.113258 252.1
[M+H-H2O]+ 855.147360 249.7
[M+HCOO]- 917.148301 260.1
[M+CH3COO]- 931.163951 263.6
[M+Na-2H]- 893.124766 283.3
[M]+ 872.14955142 248.6
[M]- 872.15064858 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.