CID 4261

Entinostat

Structural Information

Molecular Formula
C21H20N4O3
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
InChI
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
InChIKey
INVTYAOGFAGBOE-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

674
References

14520
Patents

376.15353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16081 188.3
[M+Na]+ 399.14275 192.0
[M-H]- 375.14625 195.8
[M+NH4]+ 394.18735 196.7
[M+K]+ 415.11669 187.4
[M+H-H2O]+ 359.15079 177.0
[M+HCOO]- 421.15173 211.6
[M+CH3COO]- 435.16738 223.2
[M+Na-2H]- 397.12820 192.3
[M]+ 376.15298 186.7
[M]- 376.15408 186.7
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