CID 171119374

Beta-l-gulose-main polar lipid

Structural Information

Molecular Formula
C95H185O17P
SMILES
C[C@@H]1CCC[C@@H](CCC[C@@H](CCOC[C@@H](OCC[C@H](CCCC2CCC(C2)[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOC[C@@H](OCC[C@H](CCCC3CCC(C3)[C@H](CCC[C@H](CC[C@@H](CCC1)C)C)C)C)COP(=O)(O)OC(C(CO)O)O)C)C)C)C)C)C)C)CO[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)C)C
InChI
InChI=1S/C95H185O17P/c1-69-25-15-27-71(3)31-19-35-77(9)53-57-105-65-87(67-109-95-93(101)92(100)91(99)90(64-97)111-95)107-59-55-79(11)39-23-43-83-49-51-85(61-83)81(13)41-21-37-75(7)47-45-74(6)34-18-30-70(2)26-16-28-72(4)32-20-36-78(10)54-58-106-66-88(68-110-113(103,104)112-94(102)89(98)63-96)108-60-56-80(12)40-24-44-84-50-52-86(62-84)82(14)42-22-38-76(8)48-46-73(5)33-17-29-69/h69-102H,15-68H2,1-14H3,(H,103,104)/t69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83?,84?,85?,86?,87-,88-,89?,90+,91-,92+,93+,94?,95+/m1/s1
InChIKey
MOQSENVIGWKPST-HUXRFLKCSA-N
Compound name
[(5S,9R,14S,18S,22R,26R,29R,33S,41S,45R,50S,54S,58R,62R,65R,69S)-5,14,18,22,26,29,33,41,50,54,58,62,65,69-tetradecamethyl-45-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8,11,44,47-tetraoxatricyclo[68.2.1.134,37]tetraheptacontan-9-yl]methyl 1,2,3-trihydroxypropyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1629.335 Da
Monoisotopic Mass

29.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1630.342276 380.1
[M+Na]+ 1652.324218 381.3
[M-H]- 1628.327724 380.0
[M+NH4]+ 1647.368823 378.5
[M+K]+ 1668.298158 371.5
[M+H-H2O]+ 1612.332260 344.4
[M+HCOO]- 1674.333201 377.1
[M+CH3COO]- 1688.348851 377.1
[M+Na-2H]- 1650.309666 397.9
[M]+ 1629.33445142 382.9
[M]- 1629.33554858 382.9
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.