CID 178201165

(2r)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-4-(pyrimidin-5-yl)butanoic acid

Structural Information

Molecular Formula
C23H21N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CCC4=CN=CN=C4)C(=O)O
InChI
InChI=1S/C23H21N3O4/c27-22(28)21(10-9-15-11-24-14-25-12-15)26-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,11-12,14,20-21H,9-10,13H2,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKey
YJVYXKPKUDWYBJ-OAQYLSRUSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyrimidin-5-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16048 194.1
[M+Na]+ 426.14242 198.4
[M-H]- 402.14592 198.1
[M+NH4]+ 421.18702 203.8
[M+K]+ 442.11636 193.6
[M+H-H2O]+ 386.15046 183.9
[M+HCOO]- 448.15140 210.4
[M+CH3COO]- 462.16705 222.5
[M+Na-2H]- 424.12787 196.6
[M]+ 403.15265 195.8
[M]- 403.15375 195.8
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.