PubChemLite - Xjhyzphngdxrjw-qgzvfwflsa-o (C25H29FN7O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N=C1C3=CC4=NC(=CC(=[N+]4N3)N(C)C5CCOCC5)N6CC[C@H](C6)F

InChI

InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/p+1/t17-/m1/s1

InChIKey

XJHYZPHNGDXRJW-QGZVFWFLSA-O

Compound name

5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine

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]+	463.24904	212.3
[M+Na]+	485.23098	218.1
[M-H]-	461.23448	218.7
[M+NH4]+	480.27558	215.1
[M+K]+	501.20492	205.4
[M+H-H2O]+	445.23902	199.9
[M+HCOO]-	507.23996	220.0
[M+CH3COO]-	521.25561	217.4
[M+Na-2H]-	483.21643	211.3
[M]+	462.24121	207.2
[M]-	462.24231	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.24904

212.3

[M+Na]+

485.23098

218.1

[M-H]-

461.23448

218.7

[M+NH4]+

480.27558

215.1

[M+K]+

501.20492

205.4

[M+H-H2O]+

445.23902

199.9

[M+HCOO]-

507.23996

220.0

[M+CH3COO]-

521.25561

217.4

[M+Na-2H]-

483.21643

211.3

[M]+

462.24121

207.2

[M]-

462.24231

207.2

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

Xjhyzphngdxrjw-qgzvfwflsa-o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe