CID 71627295

2,3-bis-o-phytanyl-sn-glycero-3-phospho-l-serine

Structural Information

Molecular Formula
C46H94NO8P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1
InChIKey
REWAKYJADCBFMU-BMCGWPBGSA-N
Compound name
(2S)-2-amino-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

819.6717 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.67898 289.0
[M+Na]+ 842.66092 292.5
[M-H]- 818.66442 287.0
[M+NH4]+ 837.70552 302.9
[M+K]+ 858.63486 302.0
[M+H-H2O]+ 802.66896 281.9
[M+HCOO]- 864.66990 264.2
[M+CH3COO]- 878.68555 307.6
[M+Na-2H]- 840.64637 270.0
[M]+ 819.67115 288.6
[M]- 819.67225 288.6
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.