CID 67176245

224173-51-7

Structural Information

Molecular Formula
C20H18N4O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CN4C=NC=N4)C(=O)O
InChI
InChI=1S/C20H18N4O4/c25-19(26)18(9-24-12-21-11-22-24)23-20(27)28-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11-12,17-18H,9-10H2,(H,23,27)(H,25,26)
InChIKey
XGPCEHLWWDGWIG-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

378.1328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14008 185.6
[M+Na]+ 401.12202 191.0
[M-H]- 377.12552 189.5
[M+NH4]+ 396.16662 197.1
[M+K]+ 417.09596 187.2
[M+H-H2O]+ 361.13006 176.3
[M+HCOO]- 423.13100 202.7
[M+CH3COO]- 437.14665 194.3
[M+Na-2H]- 399.10747 186.9
[M]+ 378.13225 188.0
[M]- 378.13335 188.0
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

patents stripe