CID 17753789

[2-(1-amino-2-hydroxy-propyl)-4-(4-fluoro-1h-indol-3-ylmethyl)-5-hydroxy-imidazol-1-yl]-acetic acid

Structural Information

Molecular Formula
C17H19FN4O4
SMILES
C[C@@H]([C@@H](C1=NC(=C(N1CC(=O)O)O)CC2=CNC3=C2C(=CC=C3)F)N)O
InChI
InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1
InChIKey
AYMRQIHECFEMIQ-AYVTZFPOSA-N
Compound name
2-[2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxyimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13904 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14632 181.8
[M+Na]+ 385.12826 189.4
[M-H]- 361.13176 180.8
[M+NH4]+ 380.17286 191.9
[M+K]+ 401.10220 184.3
[M+H-H2O]+ 345.13630 173.7
[M+HCOO]- 407.13724 195.3
[M+CH3COO]- 421.15289 211.2
[M+Na-2H]- 383.11371 177.9
[M]+ 362.13849 180.7
[M]- 362.13959 180.7
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.