PubChemLite - Pc(monome(13,5)/monome(13,5)) (C54H97NO10P)

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

InChI

InChI=1S/C54H96NO10P/c1-8-10-28-34-48-42-46(3)51(63-48)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-44-50(45-62-66(58,59)61-41-40-55(5,6)7)65-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(4)43-49(64-52)35-29-11-9-2/h42-43,50H,8-41,44-45H2,1-7H3/p+1

InChIKey

HYMKRGXOUXAQPP-UHFFFAOYSA-O

Compound name

2-[2,3-bis[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]+	951.69228	308.1
[M+Na]+	973.67422	317.5
[M-H]-	949.67772	305.2
[M+NH4]+	968.71882	322.0
[M+K]+	989.64816	317.6
[M+H-H2O]+	933.68226	300.5
[M+HCOO]-	995.68320	324.3
[M+CH3COO]-	1009.6989	320.1
[M+Na-2H]-	971.65967	286.1
[M]+	950.68445	312.4
[M]-	950.68555	312.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.69228

308.1

[M+Na]+

973.67422

317.5

[M-H]-

949.67772

305.2

[M+NH4]+

968.71882

322.0

[M+K]+

989.64816

317.6

[M+H-H2O]+

933.68226

300.5

[M+HCOO]-

995.68320

324.3

[M+CH3COO]-

1009.6989

320.1

[M+Na-2H]-

971.65967

286.1

[M]+

950.68445

312.4

[M]-

950.68555

312.4

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)/monome(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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