PubChemLite - 429678-11-5 (C44H44N2P2)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)NCC2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C44H44N2P2/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-14,17-28,31-32,41-42,45-46H,15-16,29-30,33-34H2/t41-,42-/m1/s1

InChIKey

OBHPYVNBXWUKNY-NCRNUEESSA-N

Compound name

(1R,2R)-1-N,2-N-bis[(2-diphenylphosphanylphenyl)methyl]cyclohexane-1,2-diamine

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]+	663.30528	256.5
[M+Na]+	685.28722	249.7
[M-H]-	661.29072	268.3
[M+NH4]+	680.33182	251.9
[M+K]+	701.26116	241.1
[M+H-H2O]+	645.29526	234.3
[M+HCOO]-	707.29620	278.1
[M+CH3COO]-	721.31185	255.9
[M+Na-2H]-	683.27267	245.0
[M]+	662.29745	244.3
[M]-	662.29855	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.30528

256.5

[M+Na]+

685.28722

249.7

[M-H]-

661.29072

268.3

[M+NH4]+

680.33182

251.9

[M+K]+

701.26116

241.1

[M+H-H2O]+

645.29526

234.3

[M+HCOO]-

707.29620

278.1

[M+CH3COO]-

721.31185

255.9

[M+Na-2H]-

683.27267

245.0

[M]+

662.29745

244.3

[M]-

662.29855

244.3

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

429678-11-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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