PubChemLite - Pc(dime(13,5)/dime(13,5)) (C56H101NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C56H100NO10P/c1-10-12-30-36-51-46(3)48(5)53(66-51)38-32-26-22-18-14-16-20-24-28-34-40-55(58)62-44-50(45-64-68(60,61)63-43-42-57(7,8)9)65-56(59)41-35-29-25-21-17-15-19-23-27-33-39-54-49(6)47(4)52(67-54)37-31-13-11-2/h50H,10-45H2,1-9H3/p+1

InChIKey

RKMUUQFKTHBNET-UHFFFAOYSA-O

Compound name

2-[2,3-bis[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	979.72358	316.6
[M+Na]+	1001.7055	325.4
[M-H]-	977.70902	314.0
[M+NH4]+	996.75012	331.0
[M+K]+	1017.6795	327.2
[M+H-H2O]+	961.71356	308.5
[M+HCOO]-	1023.7145	332.2
[M+CH3COO]-	1037.7302	327.4
[M+Na-2H]-	999.69097	293.7
[M]+	978.71575	321.3
[M]-	978.71685	321.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

979.72358

316.6

[M+Na]+

1001.7055

325.4

[M-H]-

977.70902

314.0

[M+NH4]+

996.75012

331.0

[M+K]+

1017.6795

327.2

[M+H-H2O]+

961.71356

308.5

[M+HCOO]-

1023.7145

332.2

[M+CH3COO]-

1037.7302

327.4

[M+Na-2H]-

999.69097

293.7

[M]+

978.71575

321.3

[M]-

978.71685

321.3

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

Pc(dime(13,5)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe