CID 173614

Gr-144053

Structural Information

Molecular Formula
C18H27N5O2
SMILES
C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O
InChI
InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
InChIKey
QGEGSJUSWLLZLH-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

26
Patents

345.21646 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.22374 184.4
[M+Na]+ 368.20568 184.8
[M-H]- 344.20918 186.3
[M+NH4]+ 363.25028 190.7
[M+K]+ 384.17962 179.9
[M+H-H2O]+ 328.21372 173.1
[M+HCOO]- 390.21466 194.8
[M+CH3COO]- 404.23031 215.7
[M+Na-2H]- 366.19113 182.5
[M]+ 345.21591 172.6
[M]- 345.21701 172.6
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