CID 24779547

1-octadecanoyl-2-(9z-octadecenoyl)-sn-glycero-3-phospho-n-hexadecanoyl-l-serine

Structural Information

Molecular Formula
C58H110NO11P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/b28-26-/t53-,54+/m1/s1
InChIKey
DMBATYOPPCIICJ-YWPJBLNKSA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1027.7816 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.7889 341.4
[M+Na]+ 1050.7708 341.4
[M-H]- 1026.7743 333.2
[M+NH4]+ 1045.8154 352.1
[M+K]+ 1066.7448 351.1
[M+H-H2O]+ 1010.7789 331.3
[M+HCOO]- 1072.7798 327.4
[M+CH3COO]- 1086.7955 334.1
[M+Na-2H]- 1048.7563 314.5
[M]+ 1027.7811 344.3
[M]- 1027.7821 344.3
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

patents stripe