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
2
Annotation Hits

8
References

12
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 186.7
[M+Na]+ 399.16390 186.5
[M-H]- 375.16740 188.8
[M+NH4]+ 394.20850 194.2
[M+K]+ 415.13784 185.3
[M+H-H2O]+ 359.17194 177.5
[M+HCOO]- 421.17288 201.9
[M+CH3COO]- 435.18853 224.1
[M+Na-2H]- 397.14935 183.2
[M]+ 376.17413 180.5
[M]- 376.17523 180.5
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.