CID 70698996

Pe-cer(d14:1/25:0)

Structural Information

Molecular Formula
C41H83N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O
InChI
InChI=1S/C41H83N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40+/m0/s1
InChIKey
PBJQROPNJJQVIY-YJFXYUILSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)tetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.5989 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.60618 280.5
[M+Na]+ 753.58812 283.4
[M-H]- 729.59162 270.5
[M+NH4]+ 748.63272 279.7
[M+K]+ 769.56206 285.2
[M+H-H2O]+ 713.59616 267.7
[M+HCOO]- 775.59710 275.5
[M+CH3COO]- 789.61275 290.7
[M+Na-2H]- 751.57357 257.9
[M]+ 730.59835 272.4
[M]- 730.59945 272.4
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.