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]+ 363.146316 181.8
[M+Na]+ 385.128258 189.4
[M-H]- 361.131764 180.8
[M+NH4]+ 380.172863 191.9
[M+K]+ 401.102198 184.3
[M+H-H2O]+ 345.136300 173.7
[M+HCOO]- 407.137241 195.3
[M+CH3COO]- 421.152891 211.2
[M+Na-2H]- 383.113706 177.9
[M]+ 362.13849142 180.7
[M]- 362.13958858 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.