CID 51340308

Cinereain

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CC(C)/C=C/1\C2=NC3=C(C=CC=CO3)C(=O)N2C(C(=O)N1)C(C)C
InChI
InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+
InChIKey
CCHUDPANZXHQCS-UKTHLTGXSA-N
Compound name
(4E)-4-(2-methylpropylidene)-7-propan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

327.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 178.1
[M+Na]+ 350.14752 188.9
[M+NH4]+ 345.19212 182.7
[M+K]+ 366.12146 185.1
[M-H]- 326.15102 178.7
[M+Na-2H]- 348.13297 179.3
[M]+ 327.15775 179.6
[M]- 327.15885 179.6
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