PubChemLite - Pt(18:0/18:1(9z)) (C43H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82NO10P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(45)51-36-39(37-52-55(49,50)54-38(3)42(44)43(47)48)53-41(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,38-39,42H,4-18,20,22-37,44H2,1-3H3,(H,47,48)(H,49,50)/b21-19-/t38-,39-,42+/m1/s1

InChIKey

JCPKXFTVRMCKTE-XSKLXBKRSA-N

Compound name

(2S,3R)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxybutanoic 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	289.0
[M+Na]+	826.55682	291.2
[M-H]-	802.56032	284.5
[M+NH4]+	821.60142	297.5
[M+K]+	842.53076	295.1
[M+H-H2O]+	786.56486	279.4
[M+HCOO]-	848.56580	279.2
[M+CH3COO]-	862.58145	297.2
[M+Na-2H]-	824.54227	267.5
[M]+	803.56705	287.0
[M]-	803.56815	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.57488

289.0

[M+Na]+

826.55682

291.2

[M-H]-

802.56032

284.5

[M+NH4]+

821.60142

297.5

[M+K]+

842.53076

295.1

[M+H-H2O]+

786.56486

279.4

[M+HCOO]-

848.56580

279.2

[M+CH3COO]-

862.58145

297.2

[M+Na-2H]-

824.54227

267.5

[M]+

803.56705

287.0

[M]-

803.56815

287.0

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

Pt(18:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe