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]+	782.496676	270.4
[M+Na]+	804.478618	282.4
[M-H]-	780.482124	268.7
[M+NH4]+	799.523223	280.9
[M+K]+	820.452558	277.7
[M+H-H2O]+	764.486660	268.2
[M+HCOO]-	826.487601	285.6
[M+CH3COO]-	840.503251	296.4
[M+Na-2H]-	802.464066	251.7
[M]+	781.48885142	271.6
[M]-	781.48994858	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.496676

270.4

[M+Na]+

804.478618

282.4

[M-H]-

780.482124

268.7

[M+NH4]+

799.523223

280.9

[M+K]+

820.452558

277.7

[M+H-H2O]+

764.486660

268.2

[M+HCOO]-

826.487601

285.6

[M+CH3COO]-

840.503251

296.4

[M+Na-2H]-

802.464066

251.7

[M]+

781.48885142

271.6

[M]-

781.48994858

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