CID 505926

Chembl432329

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17975 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18703 173.6
[M+Na]+ 335.16897 176.0
[M-H]- 311.17247 176.0
[M+NH4]+ 330.21357 186.7
[M+K]+ 351.14291 175.5
[M+H-H2O]+ 295.17701 165.7
[M+HCOO]- 357.17795 195.3
[M+CH3COO]- 371.19360 217.8
[M+Na-2H]- 333.15442 171.9
[M]+ 312.17920 171.0
[M]- 312.18030 171.0
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.