CID 156741

Raimondal

Structural Information

Molecular Formula
C16H18O5
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1OC)O
InChI
InChI=1S/C16H18O5/c1-7(2)11-9-5-8(3)16(21-4)15(20)12(9)10(6-17)13(18)14(11)19/h5-7,18-20H,1-4H3
InChIKey
JYLMHTHQKBETEO-UHFFFAOYSA-N
Compound name
2,3,8-trihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

290.11542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.122696 163.6
[M+Na]+ 313.104638 173.8
[M-H]- 289.108144 165.6
[M+NH4]+ 308.149243 179.5
[M+K]+ 329.078578 170.5
[M+H-H2O]+ 273.112680 158.2
[M+HCOO]- 335.113621 181.1
[M+CH3COO]- 349.129271 202.0
[M+Na-2H]- 311.090086 164.1
[M]+ 290.11487142 168.0
[M]- 290.11596858 168.0
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