CID 102146306

3'-n-acetyl-4'-o-(9-octadecenoyl)fusarochromanone

Structural Information

Molecular Formula
C35H54N2O6
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CC(=O)C1=C(C2=C(C=C1)OC(CC2=O)(C)C)N)NC(=O)C
InChI
InChI=1S/C35H54N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h12-13,21-22,27H,5-11,14-20,23-25,36H2,1-4H3,(H,37,38)/b13-12+
InChIKey
WJXUBXRBIJRVSJ-OUKQBFOZSA-N
Compound name
[2-acetamido-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-oxobutyl] (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3982 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40548 256.2
[M+Na]+ 621.38742 254.2
[M-H]- 597.39092 256.7
[M+NH4]+ 616.43202 259.4
[M+K]+ 637.36136 250.9
[M+H-H2O]+ 581.39546 247.0
[M+HCOO]- 643.39640 267.1
[M+CH3COO]- 657.41205 271.0
[M+Na-2H]- 619.37287 247.8
[M]+ 598.39765 263.4
[M]- 598.39875 263.4
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.