PubChemLite - 1805783-51-0 (C52H67F4OP)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C(=C(C(=C1F)F)C2=C(C=C(C(=C2C(C)C)C3=C(C(=CC=C3)OC)P(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C(C)C)C(C)C)F)F

InChI

InChI=1S/C52H67F4OP/c1-9-10-12-38-46(53)48(55)45(49(56)47(38)54)44-40(29(4)5)21-39(28(2)3)43(42(44)30(6)7)37-13-11-14-41(57-8)50(37)58(51-22-31-15-32(23-51)17-33(16-31)24-51)52-25-34-18-35(26-52)20-36(19-34)27-52/h11,13-14,21,28-36H,9-10,12,15-20,22-27H2,1-8H3

InChIKey

ALWIRDZSIXWCBO-UHFFFAOYSA-N

Compound name

bis(1-adamantyl)-[2-[3-(4-butyl-2,3,5,6-tetrafluorophenyl)-2,4,6-tri(propan-2-yl)phenyl]-6-methoxyphenyl]phosphane

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]+	815.49388	286.0
[M+Na]+	837.47582	272.3
[M-H]-	813.47932	273.6
[M+NH4]+	832.52042	288.4
[M+K]+	853.44976	265.1
[M+H-H2O]+	797.48386	256.9
[M+HCOO]-	859.48480	263.0
[M+CH3COO]-	873.50045	274.5
[M+Na-2H]-	835.46127	267.9
[M]+	814.48605	276.7
[M]-	814.48715	276.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.49388

286.0

[M+Na]+

837.47582

272.3

[M-H]-

813.47932

273.6

[M+NH4]+

832.52042

288.4

[M+K]+

853.44976

265.1

[M+H-H2O]+

797.48386

256.9

[M+HCOO]-

859.48480

263.0

[M+CH3COO]-

873.50045

274.5

[M+Na-2H]-

835.46127

267.9

[M]+

814.48605

276.7

[M]-

814.48715

276.7

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

1805783-51-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe