CID 9949641

Plinabulin

Structural Information

Molecular Formula
C19H20N4O2
SMILES
CC(C)(C)C1=C(N=CN1)/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2
InChI
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
InChIKey
UNRCMCRRFYFGFX-TYPNBTCFSA-N
Compound name
(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

1339
Patents

336.15863 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16591 184.1
[M+Na]+ 359.14785 193.5
[M-H]- 335.15135 185.8
[M+NH4]+ 354.19245 192.2
[M+K]+ 375.12179 183.9
[M+H-H2O]+ 319.15589 174.5
[M+HCOO]- 381.15683 198.3
[M+CH3COO]- 395.17248 201.2
[M+Na-2H]- 357.13330 185.5
[M]+ 336.15808 180.4
[M]- 336.15918 180.4
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