PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/15:0) (C41H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=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/C41H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,37-38H,3-4,6,8-10,12,14-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-/t37-,38+/m1/s1

InChIKey

QYONUGGIMJDNCK-HZBKYCBBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-pentadecanoyloxypropoxy]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]+	768.48103	275.7
[M+Na]+	790.46297	280.2
[M-H]-	766.46647	273.8
[M+NH4]+	785.50757	284.0
[M+K]+	806.43691	280.8
[M+H-H2O]+	750.47101	266.0
[M+HCOO]-	812.47195	272.6
[M+CH3COO]-	826.48760	286.9
[M+Na-2H]-	788.44842	256.3
[M]+	767.47320	272.2
[M]-	767.47430	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.48103

275.7

[M+Na]+

790.46297

280.2

[M-H]-

766.46647

273.8

[M+NH4]+

785.50757

284.0

[M+K]+

806.43691

280.8

[M+H-H2O]+

750.47101

266.0

[M+HCOO]-

812.47195

272.6

[M+CH3COO]-

826.48760

286.9

[M+Na-2H]-

788.44842

256.3

[M]+

767.47320

272.2

[M]-

767.47430

272.2

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)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe