PubChemLite - Schembl14015028 (C28H27ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H27ClN4O4/c29-20-10-8-18(9-11-20)22-15-30-26-23(16-31-33(26)25(22)19-4-2-1-3-5-19)27(35)32-24(28(36)37)14-17-6-12-21(34)13-7-17/h6-13,15-16,19,24,34H,1-5,14H2,(H,32,35)(H,36,37)/t24-/m0/s1

InChIKey

MDTGWOSJZVXYCC-DEOSSOPVSA-N

Compound name

(2S)-2-[[6-(4-chlorophenyl)-7-cyclohexylpyrazolo[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]+	519.17934	218.9
[M+Na]+	541.16128	222.7
[M-H]-	517.16478	225.6
[M+NH4]+	536.20588	221.5
[M+K]+	557.13522	215.5
[M+H-H2O]+	501.16932	207.1
[M+HCOO]-	563.17026	225.9
[M+CH3COO]-	577.18591	223.8
[M+Na-2H]-	539.14673	216.1
[M]+	518.17151	218.3
[M]-	518.17261	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17934

218.9

[M+Na]+

541.16128

222.7

[M-H]-

517.16478

225.6

[M+NH4]+

536.20588

221.5

[M+K]+

557.13522

215.5

[M+H-H2O]+

501.16932

207.1

[M+HCOO]-

563.17026

225.9

[M+CH3COO]-

577.18591

223.8

[M+Na-2H]-

539.14673

216.1

[M]+

518.17151

218.3

[M]-

518.17261

218.3

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

Schembl14015028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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