CID 505864

1-isopropylpentyl[?]dione

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CCCCC(C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O)C(C)C
InChI
InChI=1S/C22H23N3O2/c1-4-5-6-15(13(2)3)14-7-8-19-16(11-14)20(26)21-24-18-9-10-23-12-17(18)22(27)25(19)21/h7-13,15H,4-6H2,1-3H3
InChIKey
MECAHMGFOGNTEG-UHFFFAOYSA-N
Compound name
14-(2-methylheptan-3-yl)-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.17902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18630 190.7
[M+Na]+ 384.16824 200.2
[M-H]- 360.17174 193.3
[M+NH4]+ 379.21284 204.3
[M+K]+ 400.14218 193.7
[M+H-H2O]+ 344.17628 181.0
[M+HCOO]- 406.17722 205.2
[M+CH3COO]- 420.19287 200.1
[M+Na-2H]- 382.15369 191.9
[M]+ 361.17847 195.4
[M]- 361.17957 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.