PubChemLite - 124416-41-7 (C38H45N4O7P)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C38H45N4O7P/c1-27-33(34(31-16-11-17-32(24-31)42(44)45)36(28(2)39-27)50(46)48-25-38(3,4)26-49-50)37(43)47-23-22-40-18-20-41(21-19-40)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-17,24,34-35,39H,18-23,25-26H2,1-4H3

InChIKey

MNJWWHVAPBJWFJ-UHFFFAOYSA-N

Compound name

2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

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]+	701.30988	265.6
[M+Na]+	723.29182	261.3
[M-H]-	699.29532	275.5
[M+NH4]+	718.33642	256.7
[M+K]+	739.26576	256.4
[M+H-H2O]+	683.29986	249.2
[M+HCOO]-	745.30080	272.5
[M+CH3COO]-	759.31645	270.8
[M+Na-2H]-	721.27727	259.9
[M]+	700.30205	258.0
[M]-	700.30315	258.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.30988

265.6

[M+Na]+

723.29182

261.3

[M-H]-

699.29532

275.5

[M+NH4]+

718.33642

256.7

[M+K]+

739.26576

256.4

[M+H-H2O]+

683.29986

249.2

[M+HCOO]-

745.30080

272.5

[M+CH3COO]-

759.31645

270.8

[M+Na-2H]-

721.27727

259.9

[M]+

700.30205

258.0

[M]-

700.30315

258.0

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

124416-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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