CID 14779700

[1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate

Structural Information

Molecular Formula
C21H34O5
SMILES
CC(CCCCCCCCCC(CC1=CC(=CC(=C1)O)O)OC(=O)C)O
InChI
InChI=1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3
InChIKey
XPDBYTRMUWQPTF-UHFFFAOYSA-N
Compound name
[1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

366.24063 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.247906 194.0
[M+Na]+ 389.229848 195.9
[M-H]- 365.233354 191.9
[M+NH4]+ 384.274453 204.3
[M+K]+ 405.203788 192.4
[M+H-H2O]+ 349.237890 186.6
[M+HCOO]- 411.238831 208.2
[M+CH3COO]- 425.254481 213.4
[M+Na-2H]- 387.215296 189.3
[M]+ 366.24008142 197.8
[M]- 366.24117858 197.8
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

patents stripe