Pc(monome(11,3)/monome(9,5)) (C46H81NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCC[N+](C)(C)C)C

InChI

InChI=1S/C46H80NO10P/c1-8-10-21-27-41-35-39(4)44(56-41)29-23-18-15-16-20-25-31-46(49)57-42(37-54-58(50,51)53-33-32-47(5,6)7)36-52-45(48)30-24-19-14-12-11-13-17-22-28-43-38(3)34-40(55-43)26-9-2/h34-35,42H,8-33,36-37H2,1-7H3/p+1

InChIKey

SAPVZOIDJUSJRK-UHFFFAOYSA-O

Compound name

2-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	839.567076	283.6
[M+Na]+	861.549018	294.6
[M-H]-	837.552524	283.7
[M+NH4]+	856.593623	297.7
[M+K]+	877.522958	291.3
[M+H-H2O]+	821.557060	276.8
[M+HCOO]-	883.558001	303.0
[M+CH3COO]-	897.573651	300.2
[M+Na-2H]-	859.534466	264.6
[M]+	838.55925142	287.0
[M]-	838.56034858	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.567076

283.6

[M+Na]+

861.549018

294.6

[M-H]-

837.552524

283.7

[M+NH4]+

856.593623

297.7

[M+K]+

877.522958

291.3

[M+H-H2O]+

821.557060

276.8

[M+HCOO]-

883.558001

303.0

[M+CH3COO]-

897.573651

300.2

[M+Na-2H]-

859.534466

264.6

[M]+

838.55925142

287.0

[M]-

838.56034858

287.0

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

Pc(monome(11,3)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe