CID 444508

1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5'-di(hydroxymethyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO
InChI
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
InChIKey
BNIJJJRESBVRNB-UHFFFAOYSA-N
Compound name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

21
Patents

350.18417 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19145 181.9
[M+Na]+ 373.17339 186.3
[M-H]- 349.17689 183.1
[M+NH4]+ 368.21799 194.9
[M+K]+ 389.14733 182.9
[M+H-H2O]+ 333.18143 175.4
[M+HCOO]- 395.18237 197.3
[M+CH3COO]- 409.19802 210.3
[M+Na-2H]- 371.15884 179.5
[M]+ 350.18362 181.1
[M]- 350.18472 181.1
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