PubChemLite - Schembl14015029 (C27H25ClN4O4)

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)Cl

InChI

InChI=1S/C27H25ClN4O4/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

OTCJXADYFSJHOV-QHCPKHFHSA-N

Compound name

(2S)-2-[[6-(4-chlorophenyl)-7-cyclohexylpyrazolo[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]+	505.16371	214.8
[M+Na]+	527.14565	219.1
[M-H]-	503.14915	221.8
[M+NH4]+	522.19025	218.0
[M+K]+	543.11959	212.0
[M+H-H2O]+	487.15369	203.2
[M+HCOO]-	549.15463	222.2
[M+CH3COO]-	563.17028	220.2
[M+Na-2H]-	525.13110	212.5
[M]+	504.15588	214.0
[M]-	504.15698	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16371

214.8

[M+Na]+

527.14565

219.1

[M-H]-

503.14915

221.8

[M+NH4]+

522.19025

218.0

[M+K]+

543.11959

212.0

[M+H-H2O]+

487.15369

203.2

[M+HCOO]-

549.15463

222.2

[M+CH3COO]-

563.17028

220.2

[M+Na-2H]-

525.13110

212.5

[M]+

504.15588

214.0

[M]-

504.15698

214.0

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

Schembl14015029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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