CID 70699064

Pe-cer(d16:1(4e)/18:1(9z)(2oh))

Structural Information

Molecular Formula
C36H71N2O7P
SMILES
CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)C(CCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C36H71N2O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h16-17,26,28,33-35,39-40H,3-15,18-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b17-16-,28-26+/t33-,34+,35?/m0/s1
InChIKey
RHRAKWHJNQWFAZ-IZAQXDJTSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-2-hydroxyoctadec-9-enoyl]amino]hexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.4999 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.50718 261.5
[M+Na]+ 697.48912 264.8
[M-H]- 673.49262 255.9
[M+NH4]+ 692.53372 261.1
[M+K]+ 713.46306 264.6
[M+H-H2O]+ 657.49716 248.8
[M+HCOO]- 719.49810 255.2
[M+CH3COO]- 733.51375 276.3
[M+Na-2H]- 695.47457 241.2
[M]+ 674.49935 252.4
[M]- 674.50045 252.4
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.