PubChemLite - (2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (C26H26N4O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C5=CC=CO5

InChI

InChI=1S/C26H26N4O6/c31-17-10-8-15(9-11-17)13-19(26(34)35)27-24(32)18-14-21-28-23(20-7-4-12-36-20)22(25(33)30(21)29-18)16-5-2-1-3-6-16/h4,7-12,14,16,19,29,31H,1-3,5-6,13H2,(H,27,32)(H,34,35)/t19-/m0/s1

InChIKey

NDPVBZCIIRJJSP-IBGZPJMESA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	491.19252	209.8
[M+Na]+	513.17446	212.9
[M-H]-	489.17796	217.3
[M+NH4]+	508.21906	212.4
[M+K]+	529.14840	209.0
[M+H-H2O]+	473.18250	199.9
[M+HCOO]-	535.18344	221.1
[M+CH3COO]-	549.19909	215.6
[M+Na-2H]-	511.15991	205.8
[M]+	490.18469	208.1
[M]-	490.18579	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19252

209.8

[M+Na]+

513.17446

212.9

[M-H]-

489.17796

217.3

[M+NH4]+

508.21906

212.4

[M+K]+

529.14840

209.0

[M+H-H2O]+

473.18250

199.9

[M+HCOO]-

535.18344

221.1

[M+CH3COO]-

549.19909

215.6

[M+Na-2H]-

511.15991

205.8

[M]+

490.18469

208.1

[M]-

490.18579

208.1

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]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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