CID 16083083

Heteranthin

Structural Information

Molecular Formula
C26H34O3
SMILES
CC1=CC(=O)CC([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C(=O)OC)/C)/C)(C)C
InChI
InChI=1S/C26H34O3/c1-19(11-8-9-14-21(3)25(28)29-7)12-10-13-20(2)15-16-24-22(4)17-23(27)18-26(24,5)6/h8-17,24H,18H2,1-7H3/b9-8+,12-10+,16-15+,19-11+,20-13+,21-14+/t24-/m1/s1
InChIKey
NRLVZXUWVPUCFW-WFCITUQGSA-N
Compound name
methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

394.2508 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25808 195.2
[M+Na]+ 417.24002 199.1
[M-H]- 393.24352 197.1
[M+NH4]+ 412.28462 209.0
[M+K]+ 433.21396 192.8
[M+H-H2O]+ 377.24806 189.9
[M+HCOO]- 439.24900 209.7
[M+CH3COO]- 453.26465 224.4
[M+Na-2H]- 415.22547 188.1
[M]+ 394.25025 195.9
[M]- 394.25135 195.9
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

No patent data available for this compound.