CID 10810509

Chembl107471

Structural Information

Molecular Formula
C18H24N4O6
SMILES
C[C@@H](C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)/C(=N/O)/N
InChI
InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/t11-/m0/s1
InChIKey
IGVCMKIDNIJWLV-NSHDSACASA-N
Compound name
2-[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

392.1696 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17688 188.8
[M+Na]+ 415.15882 188.4
[M-H]- 391.16232 190.9
[M+NH4]+ 410.20342 195.5
[M+K]+ 431.13276 187.9
[M+H-H2O]+ 375.16686 179.4
[M+HCOO]- 437.16780 204.1
[M+CH3COO]- 451.18345 225.8
[M+Na-2H]- 413.14427 185.5
[M]+ 392.16905 183.8
[M]- 392.17015 183.8
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.