PubChemLite - Schembl14015016 (C27H25FN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](C4=CC=C(C=C4)O)C(=O)O)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H25FN4O4/c28-19-10-6-16(7-11-19)21-14-29-25-22(15-30-32(25)24(21)18-4-2-1-3-5-18)26(34)31-23(27(35)36)17-8-12-20(33)13-9-17/h6-15,18,23,33H,1-5H2,(H,31,34)(H,35,36)/t23-/m0/s1

InChIKey

ZDQAKVNQYGGNNA-QHCPKHFHSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic 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]+	489.19325	212.6
[M+Na]+	511.17519	216.3
[M-H]-	487.17869	218.4
[M+NH4]+	506.21979	215.4
[M+K]+	527.14913	209.6
[M+H-H2O]+	471.18323	199.8
[M+HCOO]-	533.18417	223.4
[M+CH3COO]-	547.19982	217.7
[M+Na-2H]-	509.16064	210.1
[M]+	488.18542	208.2
[M]-	488.18652	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19325

212.6

[M+Na]+

511.17519

216.3

[M-H]-

487.17869

218.4

[M+NH4]+

506.21979

215.4

[M+K]+

527.14913

209.6

[M+H-H2O]+

471.18323

199.8

[M+HCOO]-

533.18417

223.4

[M+CH3COO]-

547.19982

217.7

[M+Na-2H]-

509.16064

210.1

[M]+

488.18542

208.2

[M]-

488.18652

208.2

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

Schembl14015016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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