PubChemLite - Pe(monome(11,5)/monome(9,5)) (C45H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

BFUVHNGMFBMFPO-VQJSHJPSSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

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]+	824.54358	278.5
[M+Na]+	846.52552	290.2
[M-H]-	822.52902	275.3
[M+NH4]+	841.57012	288.8
[M+K]+	862.49946	286.3
[M+H-H2O]+	806.53356	276.3
[M+HCOO]-	868.53450	292.5
[M+CH3COO]-	882.55015	302.7
[M+Na-2H]-	844.51097	258.9
[M]+	823.53575	280.1
[M]-	823.53685	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.54358

278.5

[M+Na]+

846.52552

290.2

[M-H]-

822.52902

275.3

[M+NH4]+

841.57012

288.8

[M+K]+

862.49946

286.3

[M+H-H2O]+

806.53356

276.3

[M+HCOO]-

868.53450

292.5

[M+CH3COO]-

882.55015

302.7

[M+Na-2H]-

844.51097

258.9

[M]+

823.53575

280.1

[M]-

823.53685

280.1

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

Pe(monome(11,5)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe