PubChemLite - 138517-61-0 (C44H40N2O2P2)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1

InChIKey

AXMSEDAJMGFTLR-XRSDMRJBSA-N

Compound name

2-diphenylphosphanyl-N-[(1R,2R)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide

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]+	691.26381	257.6
[M+Na]+	713.24575	250.0
[M-H]-	689.24925	269.8
[M+NH4]+	708.29035	251.4
[M+K]+	729.21969	244.0
[M+H-H2O]+	673.25379	235.9
[M+HCOO]-	735.25473	278.0
[M+CH3COO]-	749.27038	256.7
[M+Na-2H]-	711.23120	245.2
[M]+	690.25598	245.5
[M]-	690.25708	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.26381

257.6

[M+Na]+

713.24575

250.0

[M-H]-

689.24925

269.8

[M+NH4]+

708.29035

251.4

[M+K]+

729.21969

244.0

[M+H-H2O]+

673.25379

235.9

[M+HCOO]-

735.25473

278.0

[M+CH3COO]-

749.27038

256.7

[M+Na-2H]-

711.23120

245.2

[M]+

690.25598

245.5

[M]-

690.25708

245.5

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

138517-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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