CID 101864655

(1r,3s)-6-[(3e,5e,7e,9e,11e)-12-[(3r,8s,9r)-9-[(1z,3e)-4-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4r,8r)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1h-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Structural Information

Molecular Formula
C69H104O6
SMILES
CC1=C(C2=C(C[C@@H]([C@H](O2)/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O)/C)/C=C(/C)\C=C\[C@]45[C@](O4)(C[C@H](CC5(C)C)O)C)C6=C1O[C@](CC6)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40-,52-32+/t34?,48-,49-,55+,56+,57+,61-,66-,67-,68-,69+/m1/s1
InChIKey
VRWPVBPKEBIXMP-WQSYGDABSA-N
Compound name
(1R,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3R,8S,9R)-9-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.7833 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.7906 289.7
[M+Na]+ 1051.7725 296.6
[M-H]- 1027.7760 293.8
[M+NH4]+ 1046.8171 293.4
[M+K]+ 1067.7465 277.0
[M+H-H2O]+ 1011.7806 276.1
[M+HCOO]- 1073.7815 294.3
[M+CH3COO]- 1087.7972 335.9
[M+Na-2H]- 1049.7580 322.1
[M]+ 1028.7828 314.4
[M]- 1028.7838 314.4
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.