CID 9907685

Ro-44-3888

Structural Information

Molecular Formula
C18H24N4O5
SMILES
C[C@@H](C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1
InChIKey
BHOGTSLQMNCJHA-NSHDSACASA-N
Compound name
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

376.17468 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18196 186.4
[M+Na]+ 399.16390 190.3
[M+NH4]+ 394.20850 188.4
[M+K]+ 415.13784 189.5
[M-H]- 375.16740 186.3
[M+Na-2H]- 397.14935 187.2
[M]+ 376.17413 185.8
[M]- 376.17523 185.8
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