PubChemLite - (2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid (C25H24N4O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](C4=CC=C(C=C4)O)C(=O)O)C5=CC=CO5

InChI

InChI=1S/C25H24N4O6/c30-16-10-8-15(9-11-16)21(25(33)34)27-23(31)17-13-19-26-22(18-7-4-12-35-18)20(24(32)29(19)28-17)14-5-2-1-3-6-14/h4,7-14,21,28,30H,1-3,5-6H2,(H,27,31)(H,33,34)/t21-/m0/s1

InChIKey

PUWGPEKOCBUGFV-NRFANRHFSA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	477.17688	205.6
[M+Na]+	499.15882	209.3
[M-H]-	475.16232	213.4
[M+NH4]+	494.20342	208.9
[M+K]+	515.13276	205.5
[M+H-H2O]+	459.16686	196.0
[M+HCOO]-	521.16780	217.4
[M+CH3COO]-	535.18345	211.9
[M+Na-2H]-	497.14427	202.1
[M]+	476.16905	203.7
[M]-	476.17015	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17688

205.6

[M+Na]+

499.15882

209.3

[M-H]-

475.16232

213.4

[M+NH4]+

494.20342

208.9

[M+K]+

515.13276

205.5

[M+H-H2O]+

459.16686

196.0

[M+HCOO]-

521.16780

217.4

[M+CH3COO]-

535.18345

211.9

[M+Na-2H]-

497.14427

202.1

[M]+

476.16905

203.7

[M]-

476.17015

203.7

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

(2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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