PubChemLite - Pc(monome(13,5)/dime(13,5)) (C55H99NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H98NO10P/c1-9-11-29-35-49-43-46(3)51(64-49)36-31-25-21-17-13-15-19-23-27-33-39-54(57)61-44-50(45-63-67(59,60)62-42-41-56(6,7)8)65-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(5)47(4)52(66-53)37-30-12-10-2/h43,50H,9-42,44-45H2,1-8H3/p+1

InChIKey

JPXWGKKIQVJFMS-UHFFFAOYSA-O

Compound name

2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-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]+	965.70798	312.4
[M+Na]+	987.68992	321.5
[M-H]-	963.69342	309.6
[M+NH4]+	982.73452	326.6
[M+K]+	1003.6639	322.5
[M+H-H2O]+	947.69796	304.5
[M+HCOO]-	1009.6989	328.3
[M+CH3COO]-	1023.7146	323.8
[M+Na-2H]-	985.67537	289.9
[M]+	964.70015	316.9
[M]-	964.70125	316.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.70798

312.4

[M+Na]+

987.68992

321.5

[M-H]-

963.69342

309.6

[M+NH4]+

982.73452

326.6

[M+K]+

1003.6639

322.5

[M+H-H2O]+

947.69796

304.5

[M+HCOO]-

1009.6989

328.3

[M+CH3COO]-

1023.7146

323.8

[M+Na-2H]-

985.67537

289.9

[M]+

964.70015

316.9

[M]-

964.70125

316.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe