CID 3151508

510733-41-2

Structural Information

Molecular Formula
C21H21N5O3
SMILES
CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C21H21N5O3/c1-3-13(2)26-18(22)15(20(27)23-12-14-7-6-10-29-14)11-16-19(26)24-17-8-4-5-9-25(17)21(16)28/h4-11,13,22H,3,12H2,1-2H3,(H,23,27)
InChIKey
AEMJXYGRVGVPFK-UHFFFAOYSA-N
Compound name
7-butan-2-yl-N-(furan-2-ylmethyl)-6-imino-2-oxo-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

2
References

0
Patents

391.16443 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17171 192.6
[M+Na]+ 414.15365 206.8
[M+NH4]+ 409.19825 197.8
[M+K]+ 430.12759 202.4
[M-H]- 390.15715 197.2
[M+Na-2H]- 412.13910 198.0
[M]+ 391.16388 195.8
[M]- 391.16498 195.8
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.