PubChemLite - Schembl6807692 (C24H22FIN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C3C(=C2)N=C4C(=O)C5=C(N4C3=O)C=CC(=C5)I)F

InChI

InChI=1S/C24H22FIN4O4/c1-24(2,3)34-23(33)29-8-6-28(7-9-29)19-12-17-14(11-16(19)25)22(32)30-18-5-4-13(26)10-15(18)20(31)21(30)27-17/h4-5,10-12H,6-9H2,1-3H3

InChIKey

UIEHGZNUJUHJKS-UHFFFAOYSA-N

Compound name

tert-butyl 4-(2-fluoro-8-iodo-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)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]+	577.07424	207.6
[M+Na]+	599.05618	210.1
[M-H]-	575.05968	203.6
[M+NH4]+	594.10078	210.9
[M+K]+	615.03012	209.7
[M+H-H2O]+	559.06422	193.0
[M+HCOO]-	621.06516	211.3
[M+CH3COO]-	635.08081	210.9
[M+Na-2H]-	597.04163	197.2
[M]+	576.06641	206.2
[M]-	576.06751	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.07424

207.6

[M+Na]+

599.05618

210.1

[M-H]-

575.05968

203.6

[M+NH4]+

594.10078

210.9

[M+K]+

615.03012

209.7

[M+H-H2O]+

559.06422

193.0

[M+HCOO]-

621.06516

211.3

[M+CH3COO]-

635.08081

210.9

[M+Na-2H]-

597.04163

197.2

[M]+

576.06641

206.2

[M]-

576.06751

206.2

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

Schembl6807692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe