CID 5328769

Tyrphostin ag 835

Structural Information

Molecular Formula
C18H16N2O3
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m0/s1
InChIKey
UMGQVUWXNOJOSJ-DGGAMASNSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

52
Patents

308.1161 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 181.2
[M+Na]+ 331.105318 188.1
[M-H]- 307.108824 183.7
[M+NH4]+ 326.149923 192.2
[M+K]+ 347.079258 182.4
[M+H-H2O]+ 291.113360 167.1
[M+HCOO]- 353.114301 196.6
[M+CH3COO]- 367.129951 213.6
[M+Na-2H]- 329.090766 180.4
[M]+ 308.11555142 173.5
[M]- 308.11664858 173.5
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