CID 53477526

2,3-di-o-phytanyl-sn-glycero-1-phospho-(3'-sn-glycerol-1'-sulfate)

Structural Information

Molecular Formula
C46H95O11PS
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](COS(=O)(=O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C46H95O11PS/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-56-58(48,49)55-33-45(47)34-57-59(50,51)52)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,48,49)(H,50,51,52)/t39-,40-,41-,42-,43-,44-,45+,46+/m1/s1
InChIKey
HUPYHCBQRJOKES-ZSOYRCJWSA-N
Compound name
[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2S)-2-hydroxy-3-sulfooxypropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.6333 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.64058 313.0
[M+Na]+ 909.62252 310.5
[M-H]- 885.62602 308.6
[M+NH4]+ 904.66712 327.6
[M+K]+ 925.59646 322.6
[M+H-H2O]+ 869.63056 303.4
[M+HCOO]- 931.63150 290.8
[M+CH3COO]- 945.64715 306.8
[M+Na-2H]- 907.60797 289.7
[M]+ 886.63275 319.7
[M]- 886.63385 319.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.