CID 493851

Chembl72044

Structural Information

Molecular Formula
C13H18N4O6
SMILES
CC(=O)NC1=C(C=C(C=C1N=C(N)N)C(=O)O)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C13H18N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h2-3,9,11,18,20-21H,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t9-,11+/m1/s1
InChIKey
RIBVKILZVHLIGD-KOLCDFICSA-N
Compound name
4-acetamido-3-(diaminomethylideneamino)-5-[(1S,2R)-1,2,3-trihydroxypropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.12262 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12990 173.2
[M+Na]+ 349.11184 175.6
[M-H]- 325.11534 172.0
[M+NH4]+ 344.15644 182.8
[M+K]+ 365.08578 175.4
[M+H-H2O]+ 309.11988 165.5
[M+HCOO]- 371.12082 191.3
[M+CH3COO]- 385.13647 215.3
[M+Na-2H]- 347.09729 169.0
[M]+ 326.12207 168.1
[M]- 326.12317 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.