PubChemLite - 73912-20-6 (C45H71O3P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOP1OC2=C(CC3=C(O1)C(=CC(=C3)C)C4CCCCC4)C=C(C=C2C5CCCCC5)C

InChI

InChI=1S/C45H71O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-46-49-47-44-40(31-36(2)33-42(44)38-26-21-19-22-27-38)35-41-32-37(3)34-43(45(41)48-49)39-28-23-20-24-29-39/h31-34,38-39H,4-30,35H2,1-3H3

InChIKey

WBZZEDPMJDXDFA-UHFFFAOYSA-N

Compound name

1,9-dicyclohexyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

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]+	691.52138	231.0
[M+Na]+	713.50332	229.6
[M-H]-	689.50682	232.9
[M+NH4]+	708.54792	229.8
[M+K]+	729.47726	227.3
[M+H-H2O]+	673.51136	221.8
[M+HCOO]-	735.51230	233.2
[M+CH3COO]-	749.52795	266.1
[M+Na-2H]-	711.48877	220.4
[M]+	690.51355	229.9
[M]-	690.51465	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.52138

231.0

[M+Na]+

713.50332

229.6

[M-H]-

689.50682

232.9

[M+NH4]+

708.54792

229.8

[M+K]+

729.47726

227.3

[M+H-H2O]+

673.51136

221.8

[M+HCOO]-

735.51230

233.2

[M+CH3COO]-

749.52795

266.1

[M+Na-2H]-

711.48877

220.4

[M]+

690.51355

229.9

[M]-

690.51465

229.9

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

73912-20-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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