CID 1077499

488110-73-2

Structural Information

Molecular Formula
C21H21N5O3
SMILES
CCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=C(C4=N2)C
InChI
InChI=1S/C21H21N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4-7,9-11,22H,3,8,12H2,1-2H3,(H,23,27)
InChIKey
FDTYTVJVIQWGBF-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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 194.0
[M+Na]+ 414.15365 208.9
[M+NH4]+ 409.19825 199.3
[M+K]+ 430.12759 203.8
[M-H]- 390.15715 198.8
[M+Na-2H]- 412.13910 199.4
[M]+ 391.16388 197.4
[M]- 391.16498 197.4
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

No patent data available for this compound.