CID 165887256

En300-650084

Structural Information

Molecular Formula
C22H21N3O4
SMILES
CC1=C(C(=NN1CC(=O)O)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C22H21N3O4/c1-13-21(14(2)25(24-13)11-20(26)27)23-22(28)29-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,19H,11-12H2,1-2H3,(H,23,28)(H,26,27)
InChIKey
GJIIFSDPGUKSDV-UHFFFAOYSA-N
Compound name
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylpyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1532 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16048 193.3
[M+Na]+ 414.14242 201.0
[M-H]- 390.14592 199.2
[M+NH4]+ 409.18702 206.7
[M+K]+ 430.11636 196.3
[M+H-H2O]+ 374.15046 185.3
[M+HCOO]- 436.15140 211.9
[M+CH3COO]- 450.16705 222.4
[M+Na-2H]- 412.12787 192.4
[M]+ 391.15265 197.7
[M]- 391.15375 197.7
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.