PubChemLite - Ps(14:1(9z)/22:6(4z,7z,10z,13z,16z,19z)) (C42H68NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,38-39H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t38-,39+/m1/s1

InChIKey

YXCSDRIKCDJNEX-UHVZFBQRSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]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]+	778.46535	275.4
[M+Na]+	800.44729	281.0
[M-H]-	776.45079	274.9
[M+NH4]+	795.49189	284.5
[M+K]+	816.42123	281.1
[M+H-H2O]+	760.45533	265.8
[M+HCOO]-	822.45627	273.7
[M+CH3COO]-	836.47192	287.2
[M+Na-2H]-	798.43274	256.6
[M]+	777.45752	271.7
[M]-	777.45862	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.46535

275.4

[M+Na]+

800.44729

281.0

[M-H]-

776.45079

274.9

[M+NH4]+

795.49189

284.5

[M+K]+

816.42123

281.1

[M+H-H2O]+

760.45533

265.8

[M+HCOO]-

822.45627

273.7

[M+CH3COO]-

836.47192

287.2

[M+Na-2H]-

798.43274

256.6

[M]+

777.45752

271.7

[M]-

777.45862

271.7

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)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe