PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/20:1(11z)) (C46H78NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=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/C46H78NO10P/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/h5,7,11,13,17-20,23,25,29,31,42-43H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-/t42-,43+/m1/s1

InChIKey

QQABPLHSYQKSCC-CGMOFTSLSA-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)-icos-11-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]+	836.54358	289.3
[M+Na]+	858.52552	293.6
[M-H]-	834.52902	286.4
[M+NH4]+	853.57012	297.9
[M+K]+	874.49946	295.8
[M+H-H2O]+	818.53356	279.2
[M+HCOO]-	880.53450	285.1
[M+CH3COO]-	894.55015	298.8
[M+Na-2H]-	856.51097	268.5
[M]+	835.53575	286.4
[M]-	835.53685	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

836.54358

289.3

[M+Na]+

858.52552

293.6

[M-H]-

834.52902

286.4

[M+NH4]+

853.57012

297.9

[M+K]+

874.49946

295.8

[M+H-H2O]+

818.53356

279.2

[M+HCOO]-

880.53450

285.1

[M+CH3COO]-

894.55015

298.8

[M+Na-2H]-

856.51097

268.5

[M]+

835.53575

286.4

[M]-

835.53685

286.4

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)/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe