CID 53477531

Beta-hydroarchaetidylglycerol

Structural Information

Molecular Formula
C46H95O9P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OCCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
InChI
InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/t39-,40-,41-,42-,43-,44+,45-,46?/m1/s1
InChIKey
BIVFMXPCWMONSY-GUMWBJEQSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.6714 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.67868 290.7
[M+Na]+ 845.66062 288.9
[M-H]- 821.66412 285.6
[M+NH4]+ 840.70522 300.8
[M+K]+ 861.63456 300.4
[M+H-H2O]+ 805.66866 279.7
[M+HCOO]- 867.66960 269.9
[M+CH3COO]- 881.68525 300.3
[M+Na-2H]- 843.64607 268.7
[M]+ 822.67085 293.0
[M]- 822.67195 293.0
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.