CID 21773683

(5z)-5-[(2e,4e,6e,8e,10e,12e)-13-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1r)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]furan-2-one

Structural Information

Molecular Formula
C40H52O5
SMILES
CC1=CC(=O)CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)C
InChI
InChI=1S/C40H52O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,33,35,42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t33-,35-,39+,40-/m0/s1
InChIKey
NGKSEVYOCARGLQ-KFNUOSPMSA-N
Compound name
(5Z)-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3815 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38878 235.8
[M+Na]+ 635.37072 240.4
[M-H]- 611.37422 243.8
[M+NH4]+ 630.41532 241.4
[M+K]+ 651.34466 236.1
[M+H-H2O]+ 595.37876 233.7
[M+HCOO]- 657.37970 239.5
[M+CH3COO]- 671.39535 263.4
[M+Na-2H]- 633.35617 228.5
[M]+ 612.38095 241.1
[M]- 612.38205 241.1
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.