PubChemLite - 763114-04-1 (C25H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

InChI

InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)

InChIKey

LDWYSPDHYSLKIG-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-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]+	467.20891	216.2
[M+Na]+	489.19085	221.5
[M-H]-	465.19435	218.1
[M+NH4]+	484.23545	218.4
[M+K]+	505.16479	214.9
[M+H-H2O]+	449.19889	202.8
[M+HCOO]-	511.19983	222.6
[M+CH3COO]-	525.21548	232.6
[M+Na-2H]-	487.17630	215.4
[M]+	466.20108	213.1
[M]-	466.20218	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20891

216.2

[M+Na]+

489.19085

221.5

[M-H]-

465.19435

218.1

[M+NH4]+

484.23545

218.4

[M+K]+

505.16479

214.9

[M+H-H2O]+

449.19889

202.8

[M+HCOO]-

511.19983

222.6

[M+CH3COO]-

525.21548

232.6

[M+Na-2H]-

487.17630

215.4

[M]+

466.20108

213.1

[M]-

466.20218

213.1

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

763114-04-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe