CID 21773681

(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-[(1s)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one

Structural Information

Molecular Formula
C40H52O4
SMILES
CC1=CC=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/C40H52O4/c1-28(16-12-17-29(2)21-23-40-38(7,8)26-33(41)27-39(40,9)44-40)14-10-11-15-30(3)24-34-25-32(36(42)43-34)19-20-35-31(4)18-13-22-37(35,5)6/h10-18,21-25,33,35,41H,19-20,26-27H2,1-9H3/b11-10+,16-12+,23-21+,28-14+,29-17+,30-15+,34-24-/t33-,35-,39+,40-/m0/s1
InChIKey
ZKTIVYXHMCZVOI-FUZVIZNDSA-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-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.38654 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 235.2
[M+Na]+ 619.37576 239.8
[M-H]- 595.37926 243.4
[M+NH4]+ 614.42036 241.4
[M+K]+ 635.34970 235.3
[M+H-H2O]+ 579.38380 232.1
[M+HCOO]- 641.38474 240.1
[M+CH3COO]- 655.40039 260.1
[M+Na-2H]- 617.36121 228.4
[M]+ 596.38599 240.4
[M]- 596.38709 240.4
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

No patent data available for this compound.