CID 131751454

Assafoetidin

Structural Information

Molecular Formula
C24H30O4
SMILES
CC1=C(C(C(CC1)O)(C)C)CC/C(=C\COC2=CC3=C(C=C2)C=CC(=O)O3)/C
InChI
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-
InChIKey
FDKWXRYTMNZMOF-SSZFMOIBSA-N
Compound name
7-[(Z)-5-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpent-2-enoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 194.1
[M+Na]+ 405.20364 200.9
[M-H]- 381.20714 200.6
[M+NH4]+ 400.24824 207.2
[M+K]+ 421.17758 197.0
[M+H-H2O]+ 365.21168 185.8
[M+HCOO]- 427.21262 209.4
[M+CH3COO]- 441.22827 220.5
[M+Na-2H]- 403.18909 194.8
[M]+ 382.21387 197.1
[M]- 382.21497 197.1
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