CID 90479372

Martinostat

Structural Information

Molecular Formula
C22H30N2O2
SMILES
CN(CC1=CC=C(C=C1)/C=C/C(=O)NO)CC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+
InChIKey
WNIDBXBLQFPAJA-VOTSOKGWSA-N
Compound name
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

60
Patents

354.23074 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.238016 182.8
[M+Na]+ 377.219958 181.0
[M-H]- 353.223464 179.5
[M+NH4]+ 372.264563 201.3
[M+K]+ 393.193898 177.0
[M+H-H2O]+ 337.228000 174.2
[M+HCOO]- 399.228941 188.6
[M+CH3COO]- 413.244591 187.9
[M+Na-2H]- 375.205406 190.2
[M]+ 354.23019142 182.0
[M]- 354.23128858 182.0
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