CID 357551

Nsc686235

Structural Information

Molecular Formula
C31H28N4O3
SMILES
COC1=CC=CC=C1NC(=O)CC(=O)N2C(CC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H28N4O3/c1-38-28-20-12-11-19-26(28)32-30(36)22-31(37)35-27(23-13-5-2-6-14-23)21-29(33-35)34(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,27H,21-22H2,1H3,(H,32,36)
InChIKey
ROCMQTQAZKCPBZ-UHFFFAOYSA-N
Compound name
N-(2-methoxyphenyl)-3-oxo-3-[3-phenyl-5-(N-phenylanilino)-3,4-dihydropyrazol-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.21616 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.22344 221.1
[M+Na]+ 527.20538 222.7
[M-H]- 503.20888 234.4
[M+NH4]+ 522.24998 224.4
[M+K]+ 543.17932 217.3
[M+H-H2O]+ 487.21342 206.8
[M+HCOO]- 549.21436 240.9
[M+CH3COO]- 563.23001 227.3
[M+Na-2H]- 525.19083 220.2
[M]+ 504.21561 220.2
[M]- 504.21671 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.