PubChemLite - Tas0612 (C27H34F3N9O2)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(NC1=O)N=CN=C2N3CCC(CC3)C4=C(C=CC(=N4)C5=NN=C(O5)C(F)(F)F)NCCNC(C)(C)C)C

InChI

InChI=1S/C27H34F3N9O2/c1-25(2,3)34-11-10-31-16-6-7-17(22-37-38-24(41-22)27(28,29)30)35-19(16)15-8-12-39(13-9-15)21-18-20(32-14-33-21)36-23(40)26(18,4)5/h6-7,14-15,31,34H,8-13H2,1-5H3,(H,32,33,36,40)

InChIKey

JXSXWPCGHMFVGR-UHFFFAOYSA-N

Compound name

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

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]+	574.28603	238.8
[M+Na]+	596.26797	245.0
[M-H]-	572.27147	240.6
[M+NH4]+	591.31257	237.3
[M+K]+	612.24191	237.8
[M+H-H2O]+	556.27601	224.6
[M+HCOO]-	618.27695	241.3
[M+CH3COO]-	632.29260	241.3
[M+Na-2H]-	594.25342	236.3
[M]+	573.27820	234.4
[M]-	573.27930	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.28603

238.8

[M+Na]+

596.26797

245.0

[M-H]-

572.27147

240.6

[M+NH4]+

591.31257

237.3

[M+K]+

612.24191

237.8

[M+H-H2O]+

556.27601

224.6

[M+HCOO]-

618.27695

241.3

[M+CH3COO]-

632.29260

241.3

[M+Na-2H]-

594.25342

236.3

[M]+

573.27820

234.4

[M]-

573.27930

234.4

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

Tas0612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe