CID 5466054

Nsc673332

Structural Information

Molecular Formula
C17H21NO5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CNC(CC(C)C)C(=O)O)O
InChI
InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)
InChIKey
YPJLUCAXHFPZJD-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

319.14197 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 174.0
[M+Na]+ 342.13119 180.5
[M-H]- 318.13469 176.8
[M+NH4]+ 337.17579 186.6
[M+K]+ 358.10513 178.9
[M+H-H2O]+ 302.13923 167.1
[M+HCOO]- 364.14017 191.0
[M+CH3COO]- 378.15582 210.0
[M+Na-2H]- 340.11664 175.1
[M]+ 319.14142 177.2
[M]- 319.14252 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe