CID 2929681

Mls001221262

Structural Information

Molecular Formula
C26H27N5O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5CCCO5
InChI
InChI=1S/C26H27N5O3/c1-17-7-5-12-31-23(17)29-24-21(26(31)33)15-20(25(32)28-16-19-10-6-14-34-19)22(27)30(24)13-11-18-8-3-2-4-9-18/h2-5,7-9,12,15,19,27H,6,10-11,13-14,16H2,1H3,(H,28,32)
InChIKey
GDBXLWKJWBUEQZ-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(2-phenylethyl)-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

7
References

0
Patents

457.2114 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21868 211.9
[M+Na]+ 480.20062 226.9
[M+NH4]+ 475.24522 217.4
[M+K]+ 496.17456 220.6
[M-H]- 456.20412 219.0
[M+Na-2H]- 478.18607 218.3
[M]+ 457.21085 216.0
[M]- 457.21195 216.0
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.