PubChemLite - Schembl14014996 (C23H24F2N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NCC[C@@H](C(=O)O)O)C4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H24F2N4O4/c24-14-6-7-15(18(25)10-14)16-11-27-21-17(22(31)26-9-8-19(30)23(32)33)12-28-29(21)20(16)13-4-2-1-3-5-13/h6-7,10-13,19,30H,1-5,8-9H2,(H,26,31)(H,32,33)/t19-/m0/s1

InChIKey

VALCDUMSEGJTQP-IBGZPJMESA-N

Compound name

(2S)-4-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-hydroxybutanoic acid

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]+	459.18385	205.4
[M+Na]+	481.16579	210.0
[M-H]-	457.16929	206.9
[M+NH4]+	476.21039	210.2
[M+K]+	497.13973	203.8
[M+H-H2O]+	441.17383	193.1
[M+HCOO]-	503.17477	215.5
[M+CH3COO]-	517.19042	232.0
[M+Na-2H]-	479.15124	201.8
[M]+	458.17602	201.4
[M]-	458.17712	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.18385

205.4

[M+Na]+

481.16579

210.0

[M-H]-

457.16929

206.9

[M+NH4]+

476.21039

210.2

[M+K]+

497.13973

203.8

[M+H-H2O]+

441.17383

193.1

[M+HCOO]-

503.17477

215.5

[M+CH3COO]-

517.19042

232.0

[M+Na-2H]-

479.15124

201.8

[M]+

458.17602

201.4

[M]-

458.17712

201.4

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

Schembl14014996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe