CID 165490490

2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-iodo-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C21H18IN3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CN4C=C(C=N4)I)C(=O)O
InChI
InChI=1S/C21H18IN3O4/c22-13-9-23-25(10-13)11-19(20(26)27)24-21(28)29-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,24,28)(H,26,27)
InChIKey
BCMFSUWNHFPKGR-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-iodopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.04148 196.2
[M+Na]+ 526.02342 194.9
[M-H]- 502.02692 194.1
[M+NH4]+ 521.06802 204.0
[M+K]+ 541.99736 196.7
[M+H-H2O]+ 486.03146 184.3
[M+HCOO]- 548.03240 209.1
[M+CH3COO]- 562.04805 226.6
[M+Na-2H]- 524.00887 185.0
[M]+ 503.03365 196.0
[M]- 503.03475 196.0
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

No patent data available for this compound.