CID 15954398

(1r, 3r, 4r, 1's)-(-)-3-(1'-acetylamino-2'-ethyl)butyl-4-[(n-methylamino-imino)methyl]aminoclopentan-1-carboxylic acid)

Structural Information

Molecular Formula
C16H30N4O3
SMILES
CCC(CC)C([C@@H]1C[C@H](C[C@H]1NC(=NC)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C16H30N4O3/c1-5-10(6-2)14(19-9(3)21)12-7-11(15(22)23)8-13(12)20-16(17)18-4/h10-14H,5-8H2,1-4H3,(H,19,21)(H,22,23)(H3,17,18,20)/t11-,12-,13-,14?/m1/s1
InChIKey
CIWOAEYLJXXYOL-ZHZAVPAVSA-N
Compound name
(1R,3R,4R)-3-(1-acetamido-2-ethylbutyl)-4-[(N'-methylcarbamimidoyl)amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.23178 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23906 183.6
[M+Na]+ 349.22100 183.6
[M-H]- 325.22450 185.5
[M+NH4]+ 344.26560 197.5
[M+K]+ 365.19494 183.3
[M+H-H2O]+ 309.22904 175.9
[M+HCOO]- 371.22998 203.1
[M+CH3COO]- 385.24563 221.8
[M+Na-2H]- 347.20645 177.1
[M]+ 326.23123 179.1
[M]- 326.23233 179.1
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.