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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13500 171.6
[M+Na]+ 345.11694 176.2
[M+NH4]+ 340.16154 175.6
[M+K]+ 361.09088 175.3
[M-H]- 321.12044 171.1
[M+Na-2H]- 343.10239 173.7
[M]+ 322.12717 171.2
[M]- 322.12827 171.2
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

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