PubChemLite - Pe(monome(11,3)/dime(9,3)) (C42H72NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H72NO10P/c1-6-22-36-30-33(3)38(51-36)24-18-14-10-8-9-11-16-20-26-41(44)48-31-37(32-50-54(46,47)49-29-28-43)52-42(45)27-21-17-13-12-15-19-25-40-35(5)34(4)39(53-40)23-7-2/h30,37H,6-29,31-32,43H2,1-5H3,(H,46,47)/t37-/m1/s1

InChIKey

JBMBWUYTJAATSR-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-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]+	782.49668	270.4
[M+Na]+	804.47862	282.4
[M-H]-	780.48212	268.7
[M+NH4]+	799.52322	280.9
[M+K]+	820.45256	277.7
[M+H-H2O]+	764.48666	268.2
[M+HCOO]-	826.48760	285.6
[M+CH3COO]-	840.50325	296.4
[M+Na-2H]-	802.46407	251.7
[M]+	781.48885	271.6
[M]-	781.48995	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.49668

270.4

[M+Na]+

804.47862

282.4

[M-H]-

780.48212

268.7

[M+NH4]+

799.52322

280.9

[M+K]+

820.45256

277.7

[M+H-H2O]+

764.48666

268.2

[M+HCOO]-

826.48760

285.6

[M+CH3COO]-

840.50325

296.4

[M+Na-2H]-

802.46407

251.7

[M]+

781.48885

271.6

[M]-

781.48995

271.6

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

Pe(monome(11,3)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe