CID 5352089

4-nerolidylcatechol

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C=C1)O)O)/C)C
InChI
InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
InChIKey
ZBZZDHDWRSFLAY-GZTJUZNOSA-N
Compound name
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

27
Patents

314.22458 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 180.7
[M+Na]+ 337.21380 184.9
[M-H]- 313.21730 180.6
[M+NH4]+ 332.25840 194.4
[M+K]+ 353.18774 179.1
[M+H-H2O]+ 297.22184 174.8
[M+HCOO]- 359.22278 195.7
[M+CH3COO]- 373.23843 206.8
[M+Na-2H]- 335.19925 178.6
[M]+ 314.22403 180.9
[M]- 314.22513 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