Verucerfont (C22H26N6O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=NC(=NO1)C)NC2=CC(=NC3=C(C(=NN23)C)C4=C(C=C(C=C4)OC)C)C

InChI

InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1

InChIKey

VKHVAUKFLBBZFJ-SFHVURJKSA-N

Compound name

3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-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]+	407.219006	202.8
[M+Na]+	429.200948	214.1
[M-H]-	405.204454	210.2
[M+NH4]+	424.245553	210.6
[M+K]+	445.174888	208.9
[M+H-H2O]+	389.208990	192.0
[M+HCOO]-	451.209931	221.0
[M+CH3COO]-	465.225581	212.6
[M+Na-2H]-	427.186396	201.2
[M]+	406.21118142	211.2
[M]-	406.21227858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.219006

202.8

[M+Na]+

429.200948

214.1

[M-H]-

405.204454

210.2

[M+NH4]+

424.245553

210.6

[M+K]+

445.174888

208.9

[M+H-H2O]+

389.208990

192.0

[M+HCOO]-

451.209931

221.0

[M+CH3COO]-

465.225581

212.6

[M+Na-2H]-

427.186396

201.2

[M]+

406.21118142

211.2

[M]-

406.21227858

211.2

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

Verucerfont

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe