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]+ 1630.3423 380.1
[M+Na]+ 1652.3242 381.3
[M-H]- 1628.3277 380.0
[M+NH4]+ 1647.3688 378.5
[M+K]+ 1668.2982 371.5
[M+H-H2O]+ 1612.3323 344.4
[M+HCOO]- 1674.3332 377.1
[M+CH3COO]- 1688.3489 377.1
[M+Na-2H]- 1650.3097 397.9
[M]+ 1629.3345 382.9
[M]- 1629.3355 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.