PubChemLite - Schembl4706876 (C29H30N4O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)NC(CO)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C29H30N4O6/c34-16-23(29(37)38)30-27(35)22-15-24-31-26(25(28(36)33(24)32-22)19-9-5-2-6-10-19)20-11-13-21(14-12-20)39-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-15,19,23,32,34H,2,5-6,9-10,16-17H2,(H,30,35)(H,37,38)

InChIKey

KXEPCKFSUMRFNW-UHFFFAOYSA-N

Compound name

2-[[6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic 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]+	531.22383	220.3
[M+Na]+	553.20577	221.9
[M-H]-	529.20927	225.8
[M+NH4]+	548.25037	220.3
[M+K]+	569.17971	216.3
[M+H-H2O]+	513.21381	208.2
[M+HCOO]-	575.21475	230.3
[M+CH3COO]-	589.23040	224.2
[M+Na-2H]-	551.19122	217.8
[M]+	530.21600	217.6
[M]-	530.21710	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22383

220.3

[M+Na]+

553.20577

221.9

[M-H]-

529.20927

225.8

[M+NH4]+

548.25037

220.3

[M+K]+

569.17971

216.3

[M+H-H2O]+

513.21381

208.2

[M+HCOO]-

575.21475

230.3

[M+CH3COO]-

589.23040

224.2

[M+Na-2H]-

551.19122

217.8

[M]+

530.21600

217.6

[M]-

530.21710

217.6

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

Schembl4706876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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