CID 53477529

Nape(16:0/18:1(9z)/20:4(5z,8z,11z,14z)

Structural Information

Molecular Formula
C59H106NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H106NO9P/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(54-66-58(62)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)69-59(63)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29-30,32,37,40,56H,4-15,17-18,20-24,28,31,33-36,38-39,41-55H2,1-3H3,(H,60,61)(H,64,65)/b19-16-,27-25-,29-26-,32-30-,40-37-/t56-/m1/s1
InChIKey
NAGMTBUTZNPNAF-OVUVQYNQSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.7605 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.7678 334.5
[M+Na]+ 1026.7497 337.2
[M-H]- 1002.7532 324.9
[M+NH4]+ 1021.7943 343.8
[M+K]+ 1042.7237 345.0
[M+H-H2O]+ 986.75776 324.2
[M+HCOO]- 1048.7587 329.6
[M+CH3COO]- 1062.7744 331.8
[M+Na-2H]- 1024.7352 308.9
[M]+ 1003.7600 335.0
[M]- 1003.7610 335.0
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.