CID 5278581

Chembl60856

Structural Information

Molecular Formula
C13H23N5O4
SMILES
CCNC(=O)C([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C13H23N5O4/c1-3-16-11(20)10(17-6(2)19)8-4-7(12(21)22)5-9(8)18-13(14)15/h7-10H,3-5H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7?,8-,9-,10?/m0/s1
InChIKey
FRVVUQDKIOAECE-ZNHWEVIXSA-N
Compound name
(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.17502 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18230 173.6
[M+Na]+ 336.16424 174.1
[M-H]- 312.16774 175.5
[M+NH4]+ 331.20884 187.1
[M+K]+ 352.13818 174.5
[M+H-H2O]+ 296.17228 165.6
[M+HCOO]- 358.17322 194.8
[M+CH3COO]- 372.18887 219.7
[M+Na-2H]- 334.14969 168.4
[M]+ 313.17447 167.0
[M]- 313.17557 167.0
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.