CID 493873

Chembl81790

Structural Information

Molecular Formula
C14H24N4O4
SMILES
CCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O
InChI
InChI=1S/C14H24N4O4/c1-3-4-5-22-11-7-9(13(20)21)6-10(18-14(15)16)12(11)17-8(2)19/h7,10-12H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m0/s1
InChIKey
KSPORGXVFPIYIQ-QJPTWQEYSA-N
Compound name
(3R,4R,5S)-4-acetamido-3-butoxy-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.17975 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18703 173.5
[M+Na]+ 335.16897 175.9
[M-H]- 311.17247 175.4
[M+NH4]+ 330.21357 186.2
[M+K]+ 351.14291 175.1
[M+H-H2O]+ 295.17701 165.6
[M+HCOO]- 357.17795 194.6
[M+CH3COO]- 371.19360 218.0
[M+Na-2H]- 333.15442 170.8
[M]+ 312.17920 170.0
[M]- 312.18030 170.0
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.