CID 70698987

Pe-cer(d14:1/18:1(9z))

Structural Information

Molecular Formula
C34H67N2O6P
SMILES
CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,25,27,32-33,37H,3-14,17-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,27-25+/t32-,33+/m0/s1
InChIKey
QISMELRZJMZGRT-WLPOYAIPSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.4737 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.48098 255.7
[M+Na]+ 653.46292 260.5
[M-H]- 629.46642 249.2
[M+NH4]+ 648.50752 255.4
[M+K]+ 669.43686 258.9
[M+H-H2O]+ 613.47096 243.7
[M+HCOO]- 675.47190 254.3
[M+CH3COO]- 689.48755 270.3
[M+Na-2H]- 651.44837 236.5
[M]+ 630.47315 247.1
[M]- 630.47425 247.1
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.