CID 488884

(1r,2s)-1-(4-imidazol-1-yl-6-methyl-5-nitro-pyrimidin-2-ylamino)-indan-2-ol

Structural Information

Molecular Formula
C17H16N6O3
SMILES
CC1=C(C(=NC(=N1)N[C@H]2[C@H](CC3=CC=CC=C23)O)N4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3/c1-10-15(23(25)26)16(22-7-6-18-9-22)21-17(19-10)20-14-12-5-3-2-4-11(12)8-13(14)24/h2-7,9,13-14,24H,8H2,1H3,(H,19,20,21)/t13-,14+/m0/s1
InChIKey
GOUZAZLODQAYOU-UONOGXRCSA-N
Compound name
(1R,2S)-1-[(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1284 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13568 177.2
[M+Na]+ 375.11762 184.0
[M-H]- 351.12112 183.2
[M+NH4]+ 370.16222 187.2
[M+K]+ 391.09156 174.6
[M+H-H2O]+ 335.12566 171.3
[M+HCOO]- 397.12660 197.0
[M+CH3COO]- 411.14225 207.8
[M+Na-2H]- 373.10307 182.2
[M]+ 352.12785 175.0
[M]- 352.12895 175.0
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.