CID 490516

(1r,3r,4r)-3-[(1s)-1-acetamidopentyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C14H26N4O3
SMILES
CCCC[C@@H]([C@@H]1C[C@H](C[C@H]1N=C(N)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9-,10+,11+,12-/m1/s1
InChIKey
FOEDJODWGAJPQM-NOOOWODRSA-N
Compound name
(1R,3S,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

298.2005 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20778 173.7
[M+Na]+ 321.18972 174.7
[M-H]- 297.19322 175.3
[M+NH4]+ 316.23432 188.4
[M+K]+ 337.16366 173.9
[M+H-H2O]+ 281.19776 166.1
[M+HCOO]- 343.19870 194.2
[M+CH3COO]- 357.21435 215.1
[M+Na-2H]- 319.17517 168.5
[M]+ 298.19995 168.2
[M]- 298.20105 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.