Pc(dime(9,3)/dime(9,5)) (C46H81NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C)C

InChI

InChI=1S/C46H80NO10P/c1-10-12-21-27-42-38(5)39(6)44(57-42)29-23-18-14-16-20-25-31-46(49)55-40(35-54-58(50,51)53-33-32-47(7,8)9)34-52-45(48)30-24-19-15-13-17-22-28-43-37(4)36(3)41(56-43)26-11-2/h40H,10-35H2,1-9H3/p+1

InChIKey

YEBOSEKAPJRINL-UHFFFAOYSA-O

Compound name

2-[[2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]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	286.3
[M+Na]+	861.549018	296.9
[M-H]-	837.552524	287.3
[M+NH4]+	856.593623	300.8
[M+K]+	877.522958	294.6
[M+H-H2O]+	821.557060	279.1
[M+HCOO]-	883.558001	305.8
[M+CH3COO]-	897.573651	302.8
[M+Na-2H]-	859.534466	267.0
[M]+	838.55925142	289.7
[M]-	838.56034858	289.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.567076

286.3

[M+Na]+

861.549018

296.9

[M-H]-

837.552524

287.3

[M+NH4]+

856.593623

300.8

[M+K]+

877.522958

294.6

[M+H-H2O]+

821.557060

279.1

[M+HCOO]-

883.558001

305.8

[M+CH3COO]-

897.573651

302.8

[M+Na-2H]-

859.534466

267.0

[M]+

838.55925142

289.7

[M]-

838.56034858

289.7

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

Pc(dime(9,3)/dime(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe