PubChemLite - Ps(20:4(5z,8z,11z,14z)/16:0) (C42H74NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,38-39H,3-10,12,14-16,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-,27-25-/t38-,39+/m1/s1

InChIKey

YGVOIKRHQZUTHL-UTORSVHMSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	784.51228	280.1
[M+Na]+	806.49422	284.3
[M+NH4]+	801.53882	286.8
[M+K]+	822.46816	285.5
[M-H]-	782.49772	276.1
[M+Na-2H]-	804.47967	281.3
[M]+	783.50445	280.8
[M]-	783.50555	280.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.51228

280.1

[M+Na]+

806.49422

284.3

[M+NH4]+

801.53882

286.8

[M+K]+

822.46816

285.5

[M-H]-

782.49772

276.1

[M+Na-2H]-

804.47967

281.3

[M]+

783.50445

280.8

[M]-

783.50555

280.8

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

Ps(20:4(5z,8z,11z,14z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe