CID 9819425

(1s,2s,3r,4r)-3-(1-acetamido-2-ethyl-butyl)-2-hydroxy-4-[(n-methylcarbamimidoyl)amino]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C16H30N4O4
SMILES
CCC(CC)C([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=NC)N)NC(=O)C
InChI
InChI=1S/C16H30N4O4/c1-5-9(6-2)13(19-8(3)21)12-11(20-16(17)18-4)7-10(14(12)22)15(23)24/h9-14,22H,5-7H2,1-4H3,(H,19,21)(H,23,24)(H3,17,18,20)/t10-,11+,12+,13?,14+/m0/s1
InChIKey
GXBFCNGAABEAGT-PHEXNXERSA-N
Compound name
(1S,2S,3R,4R)-3-(1-acetamido-2-ethylbutyl)-2-hydroxy-4-[(N'-methylcarbamimidoyl)amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.2267 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.23398 185.5
[M+Na]+ 365.21592 185.8
[M-H]- 341.21942 186.4
[M+NH4]+ 360.26052 198.2
[M+K]+ 381.18986 185.5
[M+H-H2O]+ 325.22396 178.2
[M+HCOO]- 387.22490 203.7
[M+CH3COO]- 401.24055 223.4
[M+Na-2H]- 363.20137 178.2
[M]+ 342.22615 181.0
[M]- 342.22725 181.0
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.