CID 70699077

Pe-cer(d16:2(4e,6e)/24:1(15z)(2oh))

Structural Information

Molecular Formula
C42H81N2O7P
SMILES
CCCCCCCCC/C=C/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C42H81N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17,28,30,32,34,39-41,45-46H,3-15,18-27,29,31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b17-16-,30-28+,34-32+/t39-,40+,41?/m0/s1
InChIKey
DFFZANIZLKIFRX-PSQYTNRGSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-2-hydroxytetracos-15-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.5781 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.58538 277.7
[M+Na]+ 779.56732 280.6
[M-H]- 755.57082 270.7
[M+NH4]+ 774.61192 277.6
[M+K]+ 795.54126 282.5
[M+H-H2O]+ 739.57536 264.5
[M+HCOO]- 801.57630 270.0
[M+CH3COO]- 815.59195 291.2
[M+Na-2H]- 777.55277 255.7
[M]+ 756.57755 269.0
[M]- 756.57865 269.0
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.