Tas-117 (C26H24N4O2)

Structural Information

Molecular Formula

SMILES

CC1(CC(C1)(C2=CC=C(C=C2)C3=C(N4COC5=C(C4=N3)C=NC=C5)C6=CC=CC=C6)N)O

InChI

InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3

InChIKey

AIFGVDXMHWGOGJ-UHFFFAOYSA-N

Compound name

3-amino-1-methyl-3-[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-ol

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]+	425.197176	203.8
[M+Na]+	447.179118	211.6
[M-H]-	423.182624	213.1
[M+NH4]+	442.223723	208.1
[M+K]+	463.153058	208.2
[M+H-H2O]+	407.187160	186.2
[M+HCOO]-	469.188101	216.4
[M+CH3COO]-	483.203751	211.4
[M+Na-2H]-	445.164566	206.4
[M]+	424.18935142	210.7
[M]-	424.19044858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.197176

203.8

[M+Na]+

447.179118

211.6

[M-H]-

423.182624

213.1

[M+NH4]+

442.223723

208.1

[M+K]+

463.153058

208.2

[M+H-H2O]+

407.187160

186.2

[M+HCOO]-

469.188101

216.4

[M+CH3COO]-

483.203751

211.4

[M+Na-2H]-

445.164566

206.4

[M]+

424.18935142

210.7

[M]-

424.19044858

210.7

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

Tas-117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe