CID 505925

Chembl53507

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=CN)C(=O)O
InChI
InChI=1S/C13H21N3O4/c1-3-4-20-11-6-9(13(18)19)5-10(15-7-14)12(11)16-8(2)17/h6-7,10-12H,3-5H2,1-2H3,(H2,14,15)(H,16,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKey
UHUIIWFIVBGZEX-QJPTWQEYSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-(aminomethylideneamino)-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1532 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16048 165.2
[M+Na]+ 306.14242 169.1
[M-H]- 282.14592 167.7
[M+NH4]+ 301.18702 179.8
[M+K]+ 322.11636 167.9
[M+H-H2O]+ 266.15046 157.8
[M+HCOO]- 328.15140 187.2
[M+CH3COO]- 342.16705 208.9
[M+Na-2H]- 304.12787 164.8
[M]+ 283.15265 163.7
[M]- 283.15375 163.7
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.