PubChemLite - Camicinal (C25H33FN4O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)F

InChI

InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1

InChIKey

RZKDEGZIFSJVNA-IBGZPJMESA-N

Compound name

1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone

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]+	425.27113	207.4
[M+Na]+	447.25307	207.8
[M-H]-	423.25657	210.7
[M+NH4]+	442.29767	210.7
[M+K]+	463.22701	199.7
[M+H-H2O]+	407.26111	192.9
[M+HCOO]-	469.26205	215.5
[M+CH3COO]-	483.27770	211.2
[M+Na-2H]-	445.23852	204.0
[M]+	424.26330	195.8
[M]-	424.26440	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.27113

207.4

[M+Na]+

447.25307

207.8

[M-H]-

423.25657

210.7

[M+NH4]+

442.29767

210.7

[M+K]+

463.22701

199.7

[M+H-H2O]+

407.26111

192.9

[M+HCOO]-

469.26205

215.5

[M+CH3COO]-

483.27770

211.2

[M+Na-2H]-

445.23852

204.0

[M]+

424.26330

195.8

[M]-

424.26440

195.8

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

Camicinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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