PubChemLite - Ps(20:4(5z,8z,11z,14z)/20:0) (C46H82NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,42-43H,3-10,12,14-16,18,20-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,25-23-,31-29-/t42-,43+/m1/s1

InChIKey

GBBNRADSWUALEU-AEDAHVLISA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	840.57488	293.3
[M+Na]+	862.55682	297.1
[M+NH4]+	857.60142	299.9
[M+K]+	878.53076	299.1
[M-H]-	838.56032	288.0
[M+Na-2H]-	860.54227	293.2
[M]+	839.56705	293.7
[M]-	839.56815	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.57488

293.3

[M+Na]+

862.55682

297.1

[M+NH4]+

857.60142

299.9

[M+K]+

878.53076

299.1

[M-H]-

838.56032

288.0

[M+Na-2H]-

860.54227

293.2

[M]+

839.56705

293.7

[M]-

839.56815

293.7

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)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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