CID 167722102

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

Structural Information

Molecular Formula
C23H20IN3O4
SMILES
C1C(CN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)(CC(=O)O)N5C=C(C=N5)I
InChI
InChI=1S/C23H20IN3O4/c24-15-10-25-27(11-15)23(9-21(28)29)13-26(14-23)22(30)31-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10-11,20H,9,12-14H2,(H,28,29)
InChIKey
UPCBZKGKLNEEKT-UHFFFAOYSA-N
Compound name
2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(4-iodopyrazol-1-yl)azetidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.04987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.05715 198.4
[M+Na]+ 552.03909 197.4
[M-H]- 528.04259 197.8
[M+NH4]+ 547.08369 200.2
[M+K]+ 568.01303 201.0
[M+H-H2O]+ 512.04713 181.4
[M+HCOO]- 574.04807 207.7
[M+CH3COO]- 588.06372 202.4
[M+Na-2H]- 550.02454 186.6
[M]+ 529.04932 206.2
[M]- 529.05042 206.2
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.