CID 10449074

6-(7-hydroxy-3-isopropylidene-4-methyl-heptyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(CCCO)C(=C(C)C)CCC1=CC2=C(C=C1)C(=O)C=CC2=O
InChI
InChI=1S/C21H26O3/c1-14(2)17(15(3)5-4-12-22)8-6-16-7-9-18-19(13-16)21(24)11-10-20(18)23/h7,9-11,13,15,22H,4-6,8,12H2,1-3H3
InChIKey
KDIWZUVZDDCMPQ-UHFFFAOYSA-N
Compound name
6-(7-hydroxy-4-methyl-3-propan-2-ylideneheptyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 179.9
[M+Na]+ 349.17742 184.7
[M-H]- 325.18092 182.0
[M+NH4]+ 344.22202 194.4
[M+K]+ 365.15136 180.1
[M+H-H2O]+ 309.18546 173.1
[M+HCOO]- 371.18640 195.4
[M+CH3COO]- 385.20205 211.8
[M+Na-2H]- 347.16287 177.9
[M]+ 326.18765 180.9
[M]- 326.18875 180.9
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