PubChemLite - Schembl14014016 (C29H29FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=NN2C(=C(C=NC2=C1C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)C4=CC=C(C=C4)F)C5CCCCC5

InChI

InChI=1S/C29H29FN4O4/c1-17-25(28(36)32-24(29(37)38)15-18-7-13-22(35)14-8-18)27-31-16-23(19-9-11-21(30)12-10-19)26(34(27)33-17)20-5-3-2-4-6-20/h7-14,16,20,24,35H,2-6,15H2,1H3,(H,32,36)(H,37,38)/t24-/m0/s1

InChIKey

AHSPGBKPZGPFRV-DEOSSOPVSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic 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]+	517.22458	222.3
[M+Na]+	539.20652	225.8
[M-H]-	515.21002	228.1
[M+NH4]+	534.25112	224.1
[M+K]+	555.18046	219.0
[M+H-H2O]+	499.21456	209.3
[M+HCOO]-	561.21550	232.3
[M+CH3COO]-	575.23115	226.8
[M+Na-2H]-	537.19197	217.9
[M]+	516.21675	218.9
[M]-	516.21785	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22458

222.3

[M+Na]+

539.20652

225.8

[M-H]-

515.21002

228.1

[M+NH4]+

534.25112

224.1

[M+K]+

555.18046

219.0

[M+H-H2O]+

499.21456

209.3

[M+HCOO]-

561.21550

232.3

[M+CH3COO]-

575.23115

226.8

[M+Na-2H]-

537.19197

217.9

[M]+

516.21675

218.9

[M]-

516.21785

218.9

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

Schembl14014016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe