CID 3704258

N-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}norvaline

Structural Information

Molecular Formula
C19H21NO6
SMILES
CCCC(C(=O)O)NC(=O)COC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2
InChI
InChI=1S/C19H21NO6/c1-2-4-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-6-14(12)19(24)26-16(13)9-11/h7-9,15H,2-6,10H2,1H3,(H,20,21)(H,22,23)
InChIKey
RROWKSFDBTZTPK-UHFFFAOYSA-N
Compound name
2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1369 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.144176 181.5
[M+Na]+ 382.126118 186.6
[M-H]- 358.129624 185.7
[M+NH4]+ 377.170723 195.2
[M+K]+ 398.100058 185.1
[M+H-H2O]+ 342.134160 174.9
[M+HCOO]- 404.135101 198.7
[M+CH3COO]- 418.150751 215.7
[M+Na-2H]- 380.111566 182.9
[M]+ 359.13635142 185.5
[M]- 359.13744858 185.5
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.