CID 135520706

674285-08-6

Structural Information

Molecular Formula
C20H22N2O4
SMILES
C1CC[C@H]([C@@H](C1)N=CC2=C(C(=CC=C2)O)O)N=CC3=C(C(=CC=C3)O)O
InChI
InChI=1S/C20H22N2O4/c23-17-9-3-5-13(19(17)25)11-21-15-7-1-2-8-16(15)22-12-14-6-4-10-18(24)20(14)26/h3-6,9-12,15-16,23-26H,1-2,7-8H2/t15-,16-/m1/s1
InChIKey
CPBBZPRIUALXOD-HZPDHXFCSA-N
Compound name
3-[[(1R,2R)-2-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.15796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 182.7
[M+Na]+ 377.147178 187.1
[M-H]- 353.150684 189.4
[M+NH4]+ 372.191783 193.3
[M+K]+ 393.121118 181.8
[M+H-H2O]+ 337.155220 173.5
[M+HCOO]- 399.156161 202.1
[M+CH3COO]- 413.171811 214.5
[M+Na-2H]- 375.132626 183.8
[M]+ 354.15741142 178.1
[M]- 354.15850858 178.1
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

No patent data available for this compound.