CID 490476

Chembl81717

Structural Information

Molecular Formula
C15H26N4O4
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O
InChI
InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKey
TXXPTEJSSVMAFL-YNEHKIRRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

30
Patents

326.1954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20268 178.7
[M+Na]+ 349.18462 180.4
[M-H]- 325.18812 180.4
[M+NH4]+ 344.22922 190.8
[M+K]+ 365.15856 180.1
[M+H-H2O]+ 309.19266 170.8
[M+HCOO]- 371.19360 198.4
[M+CH3COO]- 385.20925 222.0
[M+Na-2H]- 347.17007 174.2
[M]+ 326.19485 174.9
[M]- 326.19595 174.9
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

patents stripe