PubChemLite - Schembl9223866 (C25H25FN4O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C(=O)OC(C)(C)C)C2=C(C=C3C(=C2)N4C(=NC5=CC=CC=C5C4=O)C3=O)F

InChI

InChI=1S/C25H25FN4O4/c1-14-13-28(9-10-29(14)24(33)34-25(2,3)4)20-12-19-16(11-17(20)26)21(31)22-27-18-8-6-5-7-15(18)23(32)30(19)22/h5-8,11-12,14H,9-10,13H2,1-4H3

InChIKey

ZWIURHYEIZFQPA-UHFFFAOYSA-N

Compound name

tert-butyl 4-(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-9-yl)-2-methylpiperazine-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]+	465.19325	218.8
[M+Na]+	487.17519	228.0
[M-H]-	463.17869	221.9
[M+NH4]+	482.21979	226.4
[M+K]+	503.14913	221.5
[M+H-H2O]+	447.18323	207.0
[M+HCOO]-	509.18417	226.1
[M+CH3COO]-	523.19982	225.3
[M+Na-2H]-	485.16064	217.1
[M]+	464.18542	220.1
[M]-	464.18652	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19325

218.8

[M+Na]+

487.17519

228.0

[M-H]-

463.17869

221.9

[M+NH4]+

482.21979

226.4

[M+K]+

503.14913

221.5

[M+H-H2O]+

447.18323

207.0

[M+HCOO]-

509.18417

226.1

[M+CH3COO]-

523.19982

225.3

[M+Na-2H]-

485.16064

217.1

[M]+

464.18542

220.1

[M]-

464.18652

220.1

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

Schembl9223866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe