PubChemLite - Ps(17:1(9z)/21:0) (C44H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,40-41H,3-15,17,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16-/t40-,41+/m1/s1

InChIKey

KTCNMNZRMPDXMQ-JLECJNSQSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(Z)-heptadec-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	294.5
[M-H]-	816.57602	286.6
[M+NH4]+	835.61712	299.9
[M+K]+	856.54646	298.3
[M+H-H2O]+	800.58056	282.7
[M+HCOO]-	862.58150	285.2
[M+CH3COO]-	876.59715	299.2
[M+Na-2H]-	838.55797	270.3
[M]+	817.58275	290.7
[M]-	817.58385	290.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

818.59058

293.0

[M+Na]+

840.57252

294.5

[M-H]-

816.57602

286.6

[M+NH4]+

835.61712

299.9

[M+K]+

856.54646

298.3

[M+H-H2O]+

800.58056

282.7

[M+HCOO]-

862.58150

285.2

[M+CH3COO]-

876.59715

299.2

[M+Na-2H]-

838.55797

270.3

[M]+

817.58275

290.7

[M]-

817.58385

290.7

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

Ps(17:1(9z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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