Pe-nme2(9m5/9m5) (C45H78NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C45H78NO10P/c1-7-9-19-25-39-33-37(3)42(54-39)27-21-15-11-13-17-23-29-44(47)51-35-41(36-53-57(49,50)52-32-31-46(5)6)56-45(48)30-24-18-14-12-16-22-28-43-38(4)34-40(55-43)26-20-10-8-2/h33-34,41H,7-32,35-36H2,1-6H3,(H,49,50)/t41-/m1/s1

InChIKey

FSDFKAXPCISRIW-VQJSHJPSSA-N

Compound name

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

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]+	824.543576	285.2
[M+Na]+	846.525518	298.4
[M-H]-	822.529024	284.3
[M+NH4]+	841.570123	300.3
[M+K]+	862.499458	295.3
[M+H-H2O]+	806.533560	285.1
[M+HCOO]-	868.534501	299.1
[M+CH3COO]-	882.550151	305.6
[M+Na-2H]-	844.510966	266.7
[M]+	823.53575142	289.3
[M]-	823.53684858	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.543576

285.2

[M+Na]+

846.525518

298.4

[M-H]-

822.529024

284.3

[M+NH4]+

841.570123

300.3

[M+K]+

862.499458

295.3

[M+H-H2O]+

806.533560

285.1

[M+HCOO]-

868.534501

299.1

[M+CH3COO]-

882.550151

305.6

[M+Na-2H]-

844.510966

266.7

[M]+

823.53575142

289.3

[M]-

823.53684858

289.3

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

Pe-nme2(9m5/9m5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe