CID 508066

Schembl7234915

Structural Information

Molecular Formula
C19H28N2O5
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CCO)CO
InChI
InChI=1S/C19H28N2O5/c1-3-14(4-2)20-15-11-13(18(25)26)5-6-16(15)21-17(24)7-8-19(21,12-23)9-10-22/h5-6,11,14,20,22-23H,3-4,7-10,12H2,1-2H3,(H,25,26)
InChIKey
OFMFCWIIQBCVLN-UHFFFAOYSA-N
Compound name
4-[2-(2-hydroxyethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

364.19983 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.20711 186.2
[M+Na]+ 387.18905 190.1
[M-H]- 363.19255 187.2
[M+NH4]+ 382.23365 198.7
[M+K]+ 403.16299 186.5
[M+H-H2O]+ 347.19709 179.6
[M+HCOO]- 409.19803 201.2
[M+CH3COO]- 423.21368 213.3
[M+Na-2H]- 385.17450 183.3
[M]+ 364.19928 185.7
[M]- 364.20038 185.7
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