CID 5380049

Nsc226670

Structural Information

Molecular Formula
C29H38N4O4
SMILES
CCC(C)C1C(=O)NC(C(=O)N/C=C\C2=CC(=C(C=C2)OC)CC(C(=O)N1)N(C)C)CC3=CC=CC=C3
InChI
InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-
InChIKey
ZGVZGFFCCVLGFC-PFONDFGASA-N
Compound name
(2Z)-6-benzyl-9-butan-2-yl-12-(dimethylamino)-15-methoxy-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.2893 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.29658 225.8
[M+Na]+ 529.27852 228.4
[M-H]- 505.28202 223.5
[M+NH4]+ 524.32312 225.0
[M+K]+ 545.25246 222.9
[M+H-H2O]+ 489.28656 218.7
[M+HCOO]- 551.28750 231.9
[M+CH3COO]- 565.30315 240.2
[M+Na-2H]- 527.26397 220.6
[M]+ 506.28875 219.4
[M]- 506.28985 219.4
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.