PubChemLite - Ps(20:0/17:1(9z)) (C43H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h16,18,39-40H,3-15,17,19-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-16-/t39-,40+/m1/s1

InChIKey

JJDWLAKFQPRUCJ-AEGGJFQCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-icosanoyloxypropoxy]-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]+	804.57488	289.8
[M+Na]+	826.55682	291.5
[M-H]-	802.56032	283.9
[M+NH4]+	821.60142	296.8
[M+K]+	842.53076	294.9
[M+H-H2O]+	786.56486	279.7
[M+HCOO]-	848.56580	282.5
[M+CH3COO]-	862.58145	296.6
[M+Na-2H]-	824.54227	267.6
[M]+	803.56705	287.4
[M]-	803.56815	287.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.57488

289.8

[M+Na]+

826.55682

291.5

[M-H]-

802.56032

283.9

[M+NH4]+

821.60142

296.8

[M+K]+

842.53076

294.9

[M+H-H2O]+

786.56486

279.7

[M+HCOO]-

848.56580

282.5

[M+CH3COO]-

862.58145

296.6

[M+Na-2H]-

824.54227

267.6

[M]+

803.56705

287.4

[M]-

803.56815

287.4

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

Ps(20:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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