PubChemLite - Pe(dime(11,3)/dime(11,3)) (C45H78NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C45H78NO10P/c1-7-25-40-35(3)37(5)42(55-40)27-21-17-13-9-11-15-19-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-20-16-12-10-14-18-22-28-43-38(6)36(4)41(56-43)26-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/t39-/m1/s1

InChIKey

VQBRLKRUOUEDKM-LDLOPFEMSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-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	281.2
[M+Na]+	846.52552	292.5
[M-H]-	822.52902	278.9
[M+NH4]+	841.57012	291.9
[M+K]+	862.49946	289.6
[M+H-H2O]+	806.53356	278.6
[M+HCOO]-	868.53450	295.4
[M+CH3COO]-	882.55015	305.5
[M+Na-2H]-	844.51097	261.3
[M]+	823.53575	282.8
[M]-	823.53685	282.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.54358

281.2

[M+Na]+

846.52552

292.5

[M-H]-

822.52902

278.9

[M+NH4]+

841.57012

291.9

[M+K]+

862.49946

289.6

[M+H-H2O]+

806.53356

278.6

[M+HCOO]-

868.53450

295.4

[M+CH3COO]-

882.55015

305.5

[M+Na-2H]-

844.51097

261.3

[M]+

823.53575

282.8

[M]-

823.53685

282.8

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

Pe(dime(11,3)/dime(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe