PubChemLite - Ps(16:1(9z)/20:5(5z,8z,11z,14z,17z)) (C42H70NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,38-39H,3-4,6,8-10,12,15,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-/t38-,39+/m1/s1

InChIKey

XTSJXSPMIHDKBK-QNNVDHPZSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]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]+	780.48103	277.1
[M+Na]+	802.46297	282.0
[M-H]-	778.46647	275.7
[M+NH4]+	797.50757	285.7
[M+K]+	818.43691	282.6
[M+H-H2O]+	762.47101	267.3
[M+HCOO]-	824.47195	274.4
[M+CH3COO]-	838.48760	288.3
[M+Na-2H]-	800.44842	257.8
[M]+	779.47320	273.5
[M]-	779.47430	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.48103

277.1

[M+Na]+

802.46297

282.0

[M-H]-

778.46647

275.7

[M+NH4]+

797.50757

285.7

[M+K]+

818.43691

282.6

[M+H-H2O]+

762.47101

267.3

[M+HCOO]-

824.47195

274.4

[M+CH3COO]-

838.48760

288.3

[M+Na-2H]-

800.44842

257.8

[M]+

779.47320

273.5

[M]-

779.47430

273.5

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

Ps(16:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe