PubChemLite - Pe-nme(15:0/24:1(15z)) (C45H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C45H88NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46-3)41-51-44(47)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,43,46H,4-17,20-42H2,1-3H3,(H,49,50)/b19-18-

InChIKey

RVKCIYOLKYJDAW-HNENSFHCSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	802.63204	299.9
[M+Na]+	824.61398	301.8
[M-H]-	800.61748	289.2
[M+NH4]+	819.65858	305.2
[M+K]+	840.58792	305.9
[M+H-H2O]+	784.62202	289.7
[M+HCOO]-	846.62296	298.5
[M+CH3COO]-	860.63861	300.6
[M+Na-2H]-	822.59943	276.4
[M]+	801.62421	297.7
[M]-	801.62531	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.63204

299.9

[M+Na]+

824.61398

301.8

[M-H]-

800.61748

289.2

[M+NH4]+

819.65858

305.2

[M+K]+

840.58792

305.9

[M+H-H2O]+

784.62202

289.7

[M+HCOO]-

846.62296

298.5

[M+CH3COO]-

860.63861

300.6

[M+Na-2H]-

822.59943

276.4

[M]+

801.62421

297.7

[M]-

801.62531

297.7

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

Pe-nme(15:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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