CID 42607452

Pe(16:1(11z)/16:1(11z))

Structural Information

Molecular Formula
C37H70NO8P
SMILES
CCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCC
InChI
InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,35H,3-8,13-34,38H2,1-2H3,(H,41,42)/b11-9-,12-10-/t35-/m1/s1
InChIKey
COCOQZWETUGUQW-CHRMJTSKSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-11-enoyl]oxypropyl] (Z)-hexadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.4839 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.49118 266.8
[M+Na]+ 710.47312 270.7
[M-H]- 686.47662 259.6
[M+NH4]+ 705.51772 271.6
[M+K]+ 726.44706 270.6
[M+H-H2O]+ 670.48116 257.1
[M+HCOO]- 732.48210 268.7
[M+CH3COO]- 746.49775 277.7
[M+Na-2H]- 708.45857 247.1
[M]+ 687.48335 262.8
[M]- 687.48445 262.8
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.