CID 139031101

(5z)-2-[(1s,2r)-1-amino-2-hydroxypropyl]-5-[(4-amino-1h-indol-3-yl)methylene]-3-(2-hydroxyethyl)-3,5-dihydro-4h-imidazol-4-one

Structural Information

Molecular Formula
C17H19N5O4
SMILES
C[C@H]([C@@H](C1=NC(=C(N1CC(=O)O)O)C=C2C=NC3=CC=CC(=C32)N)N)O
InChI
InChI=1S/C17H19N5O4/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/h2-6,8,15,23,26H,7,18-19H2,1H3,(H,24,25)/t8-,15+/m1/s1
InChIKey
HUXRGZQFXCYPAK-GLEZIHRCSA-N
Compound name
2-[2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-aminoindol-3-ylidene)methyl]-5-hydroxyimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1437 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15098 182.9
[M+Na]+ 380.13292 189.3
[M-H]- 356.13642 183.8
[M+NH4]+ 375.17752 193.2
[M+K]+ 396.10686 185.0
[M+H-H2O]+ 340.14096 175.3
[M+HCOO]- 402.14190 198.2
[M+CH3COO]- 416.15755 214.8
[M+Na-2H]- 378.11837 178.9
[M]+ 357.14315 180.8
[M]- 357.14425 180.8
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.