CID 16061205

Eschscholtzxanthone

Structural Information

Molecular Formula
C40H52O2
SMILES
CC\1=C[C@H](CC(/C1=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/2\C(=CC(=O)CC2(C)C)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,41H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+/t35-/m1/s1
InChIKey
GDALYDGIVMUXTI-AKBIDAKBSA-N
Compound name
(4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

256
Patents

564.3967 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.40398 234.5
[M+Na]+ 587.38592 236.0
[M-H]- 563.38942 236.6
[M+NH4]+ 582.43052 242.9
[M+K]+ 603.35986 224.6
[M+H-H2O]+ 547.39396 229.0
[M+HCOO]- 609.39490 241.7
[M+CH3COO]- 623.41055 257.2
[M+Na-2H]- 585.37137 220.8
[M]+ 564.39615 230.6
[M]- 564.39725 230.6
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