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]+ 404.160476 194.1
[M+Na]+ 426.142418 198.4
[M-H]- 402.145924 198.1
[M+NH4]+ 421.187023 203.8
[M+K]+ 442.116358 193.6
[M+H-H2O]+ 386.150460 183.9
[M+HCOO]- 448.151401 210.4
[M+CH3COO]- 462.167051 222.5
[M+Na-2H]- 424.127866 196.6
[M]+ 403.15265142 195.8
[M]- 403.15374858 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.