PubChemLite - Schembl14015079 (C25H23N3O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4)C

InChI

InChI=1S/C25H23N3O4/c1-16(2)8-13-20-23(26-22-14-21(25(30)31)27-28(22)24(20)29)18-9-11-19(12-10-18)32-15-17-6-4-3-5-7-17/h3-12,14,27H,13,15H2,1-2H3,(H,30,31)

InChIKey

CCGBUDSMVKBKKE-UHFFFAOYSA-N

Compound name

6-(3-methylbut-2-enyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic 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]+	430.17613	204.4
[M+Na]+	452.15807	212.4
[M-H]-	428.16157	209.5
[M+NH4]+	447.20267	211.0
[M+K]+	468.13201	204.9
[M+H-H2O]+	412.16611	193.5
[M+HCOO]-	474.16705	220.1
[M+CH3COO]-	488.18270	212.3
[M+Na-2H]-	450.14352	203.6
[M]+	429.16830	207.4
[M]-	429.16940	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.17613

204.4

[M+Na]+

452.15807

212.4

[M-H]-

428.16157

209.5

[M+NH4]+

447.20267

211.0

[M+K]+

468.13201

204.9

[M+H-H2O]+

412.16611

193.5

[M+HCOO]-

474.16705

220.1

[M+CH3COO]-

488.18270

212.3

[M+Na-2H]-

450.14352

203.6

[M]+

429.16830

207.4

[M]-

429.16940

207.4

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

Schembl14015079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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