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]+ 887.640576 313.0
[M+Na]+ 909.622518 310.5
[M-H]- 885.626024 308.6
[M+NH4]+ 904.667123 327.6
[M+K]+ 925.596458 322.6
[M+H-H2O]+ 869.630560 303.4
[M+HCOO]- 931.631501 290.8
[M+CH3COO]- 945.647151 306.8
[M+Na-2H]- 907.607966 289.7
[M]+ 886.63275142 319.7
[M]- 886.63384858 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.