CID 496672

Nsc697137

Structural Information

Molecular Formula
C23H29NO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC(C)C2=CC=CC=C2
InChI
InChI=1S/C23H29NO3/c1-14(2)10-9-11-15(3)19-22(26)20(16(4)21(25)23(19)27)24-17(5)18-12-7-6-8-13-18/h6-8,10,12-13,15,17,24,26H,9,11H2,1-5H3
InChIKey
LLAGYTNITMKWNL-UHFFFAOYSA-N
Compound name
5-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)-4-(1-phenylethylamino)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.21475 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22203 190.8
[M+Na]+ 390.20397 195.6
[M-H]- 366.20747 195.8
[M+NH4]+ 385.24857 202.5
[M+K]+ 406.17791 191.0
[M+H-H2O]+ 350.21201 183.0
[M+HCOO]- 412.21295 208.4
[M+CH3COO]- 426.22860 223.8
[M+Na-2H]- 388.18942 186.1
[M]+ 367.21420 191.4
[M]- 367.21530 191.4
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.