PubChemLite - 102504-76-7 (C24H29FN4O2)

Structural Information

Molecular Formula

SMILES

CN1CN(C2(C1=O)CCN(CC2)CCC/C(=N/O)/C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C24H29FN4O2/c1-27-18-29(21-6-3-2-4-7-21)24(23(27)30)13-16-28(17-14-24)15-5-8-22(26-31)19-9-11-20(25)12-10-19/h2-4,6-7,9-12,31H,5,8,13-18H2,1H3/b26-22-

InChIKey

IEDUXCQKIOTXRQ-ROMGYVFFSA-N

Compound name

8-[(4Z)-4-(4-fluorophenyl)-4-hydroxyiminobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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]+	425.23473	204.4
[M+Na]+	447.21667	208.5
[M-H]-	423.22017	209.8
[M+NH4]+	442.26127	213.2
[M+K]+	463.19061	201.8
[M+H-H2O]+	407.22471	191.2
[M+HCOO]-	469.22565	217.2
[M+CH3COO]-	483.24130	210.8
[M+Na-2H]-	445.20212	201.7
[M]+	424.22690	198.4
[M]-	424.22800	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23473

204.4

[M+Na]+

447.21667

208.5

[M-H]-

423.22017

209.8

[M+NH4]+

442.26127

213.2

[M+K]+

463.19061

201.8

[M+H-H2O]+

407.22471

191.2

[M+HCOO]-

469.22565

217.2

[M+CH3COO]-

483.24130

210.8

[M+Na-2H]-

445.20212

201.7

[M]+

424.22690

198.4

[M]-

424.22800

198.4

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

102504-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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