PubChemLite - Chebi:138222 (C57H110NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C57H110NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3,(H,58,59)(H,62,63)/b28-25-/t54-/m1/s1

InChIKey

PCUGWEAIXCPPIT-JRTFMWKKSA-N

Compound name

[(2R)-2-heptadecanoyloxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] heptadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	984.79908	336.7
[M+Na]+	1006.7810	337.3
[M-H]-	982.78452	324.5
[M+NH4]+	1001.8256	344.8
[M+K]+	1022.7550	346.2
[M+H-H2O]+	966.78906	326.4
[M+HCOO]-	1028.7900	329.2
[M+CH3COO]-	1042.8057	331.0
[M+Na-2H]-	1004.7665	309.8
[M]+	983.79125	337.6
[M]-	983.79235	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

984.79908

336.7

[M+Na]+

1006.7810

337.3

[M-H]-

982.78452

324.5

[M+NH4]+

1001.8256

344.8

[M+K]+

1022.7550

346.2

[M+H-H2O]+

966.78906

326.4

[M+HCOO]-

1028.7900

329.2

[M+CH3COO]-

1042.8057

331.0

[M+Na-2H]-

1004.7665

309.8

[M]+

983.79125

337.6

[M]-

983.79235

337.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chebi:138222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe