CID 70699002

Pe-cer(d16:1/16:0)

Structural Information

Molecular Formula
C34H69N2O6P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1
InChIKey
JZKOBDFEMZTGGK-DMVJVELGSA-N
Compound name
2-aminoethyl [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.4893 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.49658 258.2
[M+Na]+ 655.47852 262.3
[M-H]- 631.48202 250.8
[M+NH4]+ 650.52312 257.5
[M+K]+ 671.45246 261.2
[M+H-H2O]+ 615.48656 246.1
[M+HCOO]- 677.48750 255.9
[M+CH3COO]- 691.50315 271.6
[M+Na-2H]- 653.46397 238.4
[M]+ 632.48875 249.7
[M]- 632.48985 249.7
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.