PubChemLite - Ps(14:1(9z)/20:4(5z,8z,11z,14z)) (C40H68NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,36-37H,3-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

InChIKey

ABIKEVIWOJTKQS-LQSVUOEBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(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]+	754.46535	271.2
[M+Na]+	776.44729	276.0
[M+NH4]+	771.49189	277.9
[M+K]+	792.42123	276.8
[M-H]-	752.45079	268.7
[M+Na-2H]-	774.43274	273.5
[M]+	753.45752	272.3
[M]-	753.45862	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.46535

271.2

[M+Na]+

776.44729

276.0

[M+NH4]+

771.49189

277.9

[M+K]+

792.42123

276.8

[M-H]-

752.45079

268.7

[M+Na-2H]-

774.43274

273.5

[M]+

753.45752

272.3

[M]-

753.45862

272.3

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

Ps(14:1(9z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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