PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/14:1(9z)) (C40H66NO10P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,36-37H,3-4,6,8-9,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m1/s1

InChIKey

ODPTYZUWFNKQBT-CNRZZVPBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]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]+	752.44972	270.8
[M+Na]+	774.43166	276.1
[M-H]-	750.43516	270.2
[M+NH4]+	769.47626	279.5
[M+K]+	790.40560	275.9
[M+H-H2O]+	734.43970	261.3
[M+HCOO]-	796.44064	269.0
[M+CH3COO]-	810.45629	283.0
[M+Na-2H]-	772.41711	252.3
[M]+	751.44189	267.0
[M]-	751.44299	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.44972

270.8

[M+Na]+

774.43166

276.1

[M-H]-

750.43516

270.2

[M+NH4]+

769.47626

279.5

[M+K]+

790.40560

275.9

[M+H-H2O]+

734.43970

261.3

[M+HCOO]-

796.44064

269.0

[M+CH3COO]-

810.45629

283.0

[M+Na-2H]-

772.41711

252.3

[M]+

751.44189

267.0

[M]-

751.44299

267.0

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

Ps(20:5(5z,8z,11z,14z,17z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe