PubChemLite - Pc(monome(9,5)/monome(9,5)) (C46H81NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CJOLACZZLPUXTM-UHFFFAOYSA-O

Compound name

2-[2,3-bis[9-(3-methyl-5-pentylfuran-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]+	839.56708	283.6
[M+Na]+	861.54902	294.6
[M-H]-	837.55252	283.7
[M+NH4]+	856.59362	297.7
[M+K]+	877.52296	291.3
[M+H-H2O]+	821.55706	276.8
[M+HCOO]-	883.55800	303.0
[M+CH3COO]-	897.57365	300.2
[M+Na-2H]-	859.53447	264.6
[M]+	838.55925	287.0
[M]-	838.56035	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.56708

283.6

[M+Na]+

861.54902

294.6

[M-H]-

837.55252

283.7

[M+NH4]+

856.59362

297.7

[M+K]+

877.52296

291.3

[M+H-H2O]+

821.55706

276.8

[M+HCOO]-

883.55800

303.0

[M+CH3COO]-

897.57365

300.2

[M+Na-2H]-

859.53447

264.6

[M]+

838.55925

287.0

[M]-

838.56035

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(9,5)/monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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