CID 186149

(1r,4r,13s)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene

Structural Information

Molecular Formula
C21H30O2
SMILES
CCCCCC1=CC2=C3[C@H]4C[C@@](CC[C@H]4C(O2)(C)C)(OC3=C1)C
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3/t15-,16+,21+/m0/s1
InChIKey
IXJXRDCCQRZSDV-GCKMJXCFSA-N
Compound name
(1R,4R,13S)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3112
Patents

314.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 177.6
[M+Na]+ 337.21380 183.6
[M-H]- 313.21730 180.9
[M+NH4]+ 332.25840 197.7
[M+K]+ 353.18774 181.2
[M+H-H2O]+ 297.22184 169.1
[M+HCOO]- 359.22278 186.4
[M+CH3COO]- 373.23843 187.1
[M+Na-2H]- 335.19925 184.3
[M]+ 314.22403 180.4
[M]- 314.22513 180.4
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