CID 46190943

Ardisinone

Structural Information

Molecular Formula
C24H38O5
SMILES
CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
InChI
InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1
InChIKey
CVZNKLNAHBTINT-JOCHJYFZSA-N
Compound name
[(2R)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

406.2719 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 203.4
[M+Na]+ 429.26112 206.1
[M-H]- 405.26462 204.9
[M+NH4]+ 424.30572 214.4
[M+K]+ 445.23506 202.9
[M+H-H2O]+ 389.26916 195.2
[M+HCOO]- 451.27010 221.0
[M+CH3COO]- 465.28575 228.6
[M+Na-2H]- 427.24657 198.5
[M]+ 406.27135 212.3
[M]- 406.27245 212.3
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

patents stripe