CID 42607686

Adunctin a

Structural Information

Molecular Formula
C26H32O4
SMILES
CC1CC[C@@](C=C1)(C(C)C)OC2=CC(=CC(=C2C(=O)CCC3=CC=CC=C3)O)OC
InChI
InChI=1S/C26H32O4/c1-18(2)26(14-12-19(3)13-15-26)30-24-17-21(29-4)16-23(28)25(24)22(27)11-10-20-8-6-5-7-9-20/h5-9,12,14,16-19,28H,10-11,13,15H2,1-4H3/t19?,26-/m0/s1
InChIKey
GEIUOIVVQIIHRQ-SYCQMTRVSA-N
Compound name
1-[2-hydroxy-4-methoxy-6-[(1S)-4-methyl-1-propan-2-ylcyclohex-2-en-1-yl]oxyphenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.23007 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23735 201.8
[M+Na]+ 431.21929 205.8
[M-H]- 407.22279 209.3
[M+NH4]+ 426.26389 213.2
[M+K]+ 447.19323 201.9
[M+H-H2O]+ 391.22733 192.4
[M+HCOO]- 453.22827 217.8
[M+CH3COO]- 467.24392 225.3
[M+Na-2H]- 429.20474 199.5
[M]+ 408.22952 203.2
[M]- 408.23062 203.2
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.