PubChemLite - Ps(22:0/16:1(9z)) (C44H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,40-41H,3-13,15,17-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14-/t40-,41+/m1/s1

InChIKey

BJXDRMVDKRLZFW-ZOMJBIPJSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(Z)-hexadec-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]+	818.59058	293.0
[M+Na]+	840.57252	295.6
[M+NH4]+	835.61712	299.7
[M+K]+	856.54646	297.6
[M-H]-	816.57602	286.1
[M+Na-2H]-	838.55797	292.3
[M]+	817.58275	292.7
[M]-	817.58385	292.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

818.59058

293.0

[M+Na]+

840.57252

295.6

[M+NH4]+

835.61712

299.7

[M+K]+

856.54646

297.6

[M-H]-

816.57602

286.1

[M+Na-2H]-

838.55797

292.3

[M]+

817.58275

292.7

[M]-

817.58385

292.7

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

Ps(22:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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