PubChemLite - Schembl14015025 (C26H27FN6O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CN=CN1)NC(=O)C2=C3N=CC(=C(N3N=C2)C4CCCCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C26H27FN6O3/c1-36-26(35)22(11-19-12-28-15-30-19)32-25(34)21-14-31-33-23(17-5-3-2-4-6-17)20(13-29-24(21)33)16-7-9-18(27)10-8-16/h7-10,12-15,17,22H,2-6,11H2,1H3,(H,28,30)(H,32,34)/t22-/m0/s1

InChIKey

XBRHEFYZEFNVDT-QFIPXVFZSA-N

Compound name

methyl (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

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]+	491.22014	211.8
[M+Na]+	513.20208	215.4
[M-H]-	489.20558	217.0
[M+NH4]+	508.24668	214.4
[M+K]+	529.17602	208.8
[M+H-H2O]+	473.21012	198.4
[M+HCOO]-	535.21106	222.7
[M+CH3COO]-	549.22671	216.8
[M+Na-2H]-	511.18753	207.7
[M]+	490.21231	209.0
[M]-	490.21341	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22014

211.8

[M+Na]+

513.20208

215.4

[M-H]-

489.20558

217.0

[M+NH4]+

508.24668

214.4

[M+K]+

529.17602

208.8

[M+H-H2O]+

473.21012

198.4

[M+HCOO]-

535.21106

222.7

[M+CH3COO]-

549.22671

216.8

[M+Na-2H]-

511.18753

207.7

[M]+

490.21231

209.0

[M]-

490.21341

209.0

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

Schembl14015025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe