CID 5278241

Chembl19159

Structural Information

Molecular Formula
C13H25N5O3
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@@H]([C@@H](C1)N=C(N)N)C(=O)O
InChI
InChI=1S/C13H25N5O3/c1-7(2)18(8(3)4)13(21)17-5-9(11(19)20)10(6-17)16-12(14)15/h7-10H,5-6H2,1-4H3,(H,19,20)(H4,14,15,16)/t9-,10+/m0/s1
InChIKey
VNZOPOAQDWLBJL-VHSXEESVSA-N
Compound name
(3S,4S)-4-(diaminomethylideneamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.19574 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.20302 173.9
[M+Na]+ 322.18496 175.4
[M-H]- 298.18846 176.2
[M+NH4]+ 317.22956 188.0
[M+K]+ 338.15890 176.9
[M+H-H2O]+ 282.19300 165.9
[M+HCOO]- 344.19394 193.2
[M+CH3COO]- 358.20959 218.4
[M+Na-2H]- 320.17041 167.5
[M]+ 299.19519 169.3
[M]- 299.19629 169.3
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

No patent data available for this compound.