PubChemLite - 1-piperazinecarboxylic acid, 4-(2-fluoro-6,12-dihydro-8-iodo-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-3-methyl-, 1,1-dimethylethyl ester (C25H24FIN4O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C2=C(C=C3C(=C2)N=C4C(=O)C5=C(N4C3=O)C=CC(=C5)I)F)C(=O)OC(C)(C)C

InChI

InChI=1S/C25H24FIN4O4/c1-13-12-29(24(34)35-25(2,3)4)7-8-30(13)20-11-18-15(10-17(20)26)23(33)31-19-6-5-14(27)9-16(19)21(32)22(31)28-18/h5-6,9-11,13H,7-8,12H2,1-4H3

InChIKey

LFZBHWBORAJOKV-UHFFFAOYSA-N

Compound name

tert-butyl 4-(2-fluoro-8-iodo-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-3-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]+	591.08992	212.5
[M+Na]+	613.07186	215.2
[M-H]-	589.07536	208.7
[M+NH4]+	608.11646	215.5
[M+K]+	629.04580	214.8
[M+H-H2O]+	573.07990	198.0
[M+HCOO]-	635.08084	215.8
[M+CH3COO]-	649.09649	246.6
[M+Na-2H]-	611.05731	201.0
[M]+	590.08209	211.7
[M]-	590.08319	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.08992

212.5

[M+Na]+

613.07186

215.2

[M-H]-

589.07536

208.7

[M+NH4]+

608.11646

215.5

[M+K]+

629.04580

214.8

[M+H-H2O]+

573.07990

198.0

[M+HCOO]-

635.08084

215.8

[M+CH3COO]-

649.09649

246.6

[M+Na-2H]-

611.05731

201.0

[M]+

590.08209

211.7

[M]-

590.08319

211.7

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

1-piperazinecarboxylic acid, 4-(2-fluoro-6,12-dihydro-8-iodo-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-3-methyl-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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