CID 444507

Chembl308497

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₅

SMILES

C1CC(N(C1=O)C2=C(C=C(C=C2)C(=O)O)N=C(N)N)(CO)CO

InChI

InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)

InChIKey

IRNYFKBSAARAHR-UHFFFAOYSA-N

Compound name

4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(diaminomethylideneamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 322.12772 Da
Monoisotopic Mass: -2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.134996	169.9
[M+Na]+	345.116938	175.0
[M-H]-	321.120444	172.2
[M+NH4]+	340.161543	183.5
[M+K]+	361.090878	172.3
[M+H-H2O]+	305.124980	163.1
[M+HCOO]-	367.125921	189.1
[M+CH3COO]-	381.141571	209.6
[M+Na-2H]-	343.102386	169.1
[M]+	322.12717142	165.3
[M]-	322.12826858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe