PubChemLite - Pi-3065 (C27H31FN6OS)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7

InChI

InChI=1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2

InChIKey

YDNOHCOYQVZOMC-UHFFFAOYSA-N

Compound name

4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

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]+	507.23368	218.7
[M+Na]+	529.21562	228.2
[M-H]-	505.21912	225.8
[M+NH4]+	524.26022	217.1
[M+K]+	545.18956	218.5
[M+H-H2O]+	489.22366	207.7
[M+HCOO]-	551.22460	222.5
[M+CH3COO]-	565.24025	223.4
[M+Na-2H]-	527.20107	211.6
[M]+	506.22585	218.4
[M]-	506.22695	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23368

218.7

[M+Na]+

529.21562

228.2

[M-H]-

505.21912

225.8

[M+NH4]+

524.26022

217.1

[M+K]+

545.18956

218.5

[M+H-H2O]+

489.22366

207.7

[M+HCOO]-

551.22460

222.5

[M+CH3COO]-

565.24025

223.4

[M+Na-2H]-

527.20107

211.6

[M]+

506.22585

218.4

[M]-

506.22695

218.4

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

Pi-3065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe