PubChemLite - Pe(dime(9,3)/dime(9,3)) (C41H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C41H70NO10P/c1-7-21-36-31(3)33(5)38(51-36)23-17-13-9-11-15-19-25-40(43)47-29-35(30-49-53(45,46)48-28-27-42)50-41(44)26-20-16-12-10-14-18-24-39-34(6)32(4)37(52-39)22-8-2/h35H,7-30,42H2,1-6H3,(H,45,46)/t35-/m1/s1

InChIKey

JZTBVIMTIWLPNI-PGUFJCEWSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-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]+	768.48103	268.5
[M+Na]+	790.46297	280.5
[M-H]-	766.46647	267.7
[M+NH4]+	785.50757	279.2
[M+K]+	806.43691	275.9
[M+H-H2O]+	750.47101	266.2
[M+HCOO]-	812.47195	284.2
[M+CH3COO]-	826.48760	295.2
[M+Na-2H]-	788.44842	250.1
[M]+	767.47320	269.6
[M]-	767.47430	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.48103

268.5

[M+Na]+

790.46297

280.5

[M-H]-

766.46647

267.7

[M+NH4]+

785.50757

279.2

[M+K]+

806.43691

275.9

[M+H-H2O]+

750.47101

266.2

[M+HCOO]-

812.47195

284.2

[M+CH3COO]-

826.48760

295.2

[M+Na-2H]-

788.44842

250.1

[M]+

767.47320

269.6

[M]-

767.47430

269.6

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

Pe(dime(9,3)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe