CID 447216

(+)-2-[4-[(-1-acetimidoyl-4-piperidinyl)oxy]-3-(7-amidino-2-naphthyl)propionic acid

Structural Information

Molecular Formula
C27H30N4O3
SMILES
CC(=N)N1CCC(CC1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O
InChI
InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/t25-/m0/s1
InChIKey
FZLDAJVXFYWRCX-VWLOTQADSA-N
Compound name
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.23178 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23906 209.3
[M+Na]+ 481.22100 209.3
[M-H]- 457.22450 214.9
[M+NH4]+ 476.26560 214.1
[M+K]+ 497.19494 204.2
[M+H-H2O]+ 441.22904 198.4
[M+HCOO]- 503.22998 222.4
[M+CH3COO]- 517.24563 243.1
[M+Na-2H]- 479.20645 206.9
[M]+ 458.23123 201.7
[M]- 458.23233 201.7
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.