CID 3151309

510761-00-9

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)NCC=C
InChI
InChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)
InChIKey
RBRXSOQZFBBJOM-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

393.18008 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 195.8
[M+Na]+ 416.16930 205.0
[M-H]- 392.17280 201.7
[M+NH4]+ 411.21390 205.1
[M+K]+ 432.14324 199.0
[M+H-H2O]+ 376.17734 185.4
[M+HCOO]- 438.17828 213.6
[M+CH3COO]- 452.19393 204.9
[M+Na-2H]- 414.15475 198.4
[M]+ 393.17953 198.0
[M]- 393.18063 198.0
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

No patent data available for this compound.