PubChemLite - 1166994-78-0 (C35H39OP)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=C(C3C4=CC=CC=C4C2C5=CC=CC=C35)P(C6CCCCC6)C7CCCCC7

InChI

InChI=1S/C35H39OP/c1-36-31-23-13-12-22-30(31)34-32-26-18-8-10-20-28(26)33(29-21-11-9-19-27(29)32)35(34)37(24-14-4-2-5-15-24)25-16-6-3-7-17-25/h8-13,18-25,32-33H,2-7,14-17H2,1H3

InChIKey

TWLOVWRCGQNALJ-UHFFFAOYSA-N

Compound name

dicyclohexyl-[16-(2-methoxyphenyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]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]+	507.28114	218.2
[M+Na]+	529.26308	213.8
[M-H]-	505.26658	223.5
[M+NH4]+	524.30768	226.6
[M+K]+	545.23702	206.6
[M+H-H2O]+	489.27112	200.0
[M+HCOO]-	551.27206	224.7
[M+CH3COO]-	565.28771	220.1
[M+Na-2H]-	527.24853	212.7
[M]+	506.27331	209.8
[M]-	506.27441	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.28114

218.2

[M+Na]+

529.26308

213.8

[M-H]-

505.26658

223.5

[M+NH4]+

524.30768

226.6

[M+K]+

545.23702

206.6

[M+H-H2O]+

489.27112

200.0

[M+HCOO]-

551.27206

224.7

[M+CH3COO]-

565.28771

220.1

[M+Na-2H]-

527.24853

212.7

[M]+

506.27331

209.8

[M]-

506.27441

209.8

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

1166994-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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