CID 101018054

A-93178

Structural Information

Molecular Formula
C26H28N2O4
SMILES
C/C(=N/OC(C1CCCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)/C(=O)O
InChI
InChI=1S/C26H28N2O4/c1-18(26(29)30)28-32-25(20-8-3-2-4-9-20)21-12-15-23(16-13-21)31-17-22-14-11-19-7-5-6-10-24(19)27-22/h5-7,10-16,20,25H,2-4,8-9,17H2,1H3,(H,29,30)/b28-18-
InChIKey
USBHSZPRMPADOE-VEILYXNESA-N
Compound name
(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

432.2049 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21218 203.3
[M+Na]+ 455.19412 203.8
[M-H]- 431.19762 210.1
[M+NH4]+ 450.23872 210.2
[M+K]+ 471.16806 199.7
[M+H-H2O]+ 415.20216 191.4
[M+HCOO]- 477.20310 217.7
[M+CH3COO]- 491.21875 231.2
[M+Na-2H]- 453.17957 203.7
[M]+ 432.20435 200.8
[M]- 432.20545 200.8
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