PubChemLite - Pc(21:4(6z,9z,12z,15z)/0:0) (C29H53NO7P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

InChI

InChI=1S/C29H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-26-28(31)27-37-38(33,34)36-25-24-30(2,3)4/h9-10,12-13,15-16,18-19,28,31H,5-8,11,14,17,20-27H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t28-/m1/s1

InChIKey

RNQAOZAEVSUZIQ-USFIXLQGSA-O

Compound name

2-[[(2R)-3-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	559.36324	235.0
[M+Na]+	581.34518	239.5
[M-H]-	557.34868	232.7
[M+NH4]+	576.38978	239.7
[M+K]+	597.31912	235.4
[M+H-H2O]+	541.35322	219.7
[M+HCOO]-	603.35416	247.9
[M+CH3COO]-	617.36981	244.1
[M+Na-2H]-	579.33063	219.4
[M]+	558.35541	230.6
[M]-	558.35651	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.36324

235.0

[M+Na]+

581.34518

239.5

[M-H]-

557.34868

232.7

[M+NH4]+

576.38978

239.7

[M+K]+

597.31912

235.4

[M+H-H2O]+

541.35322

219.7

[M+HCOO]-

603.35416

247.9

[M+CH3COO]-

617.36981

244.1

[M+Na-2H]-

579.33063

219.4

[M]+

558.35541

230.6

[M]-

558.35651

230.6

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

Pc(21:4(6z,9z,12z,15z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe