CID 162936852

(1r,3s,6s)-6-[(1e,3e,5e,7e,9e,11e)-12-[(3r,8r,9s)-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-(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-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

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/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/C=C(/C)\C=C\[C@]56[C@](O5)(C[C@H](CC6(C)C)O)C)C7=C1O[C@](CC7)(C)CCCC(C)CCCC(C)CCCC(C)C)C
InChI
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30+,51-40-,52-32+/t48?,49?,55-,56+,57+,60+,65-,66-,67-,68+,69+/m1/s1
InChIKey
QDELACDYEWPQLV-KLCXMKGDSA-N
Compound name
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(3R,8R,9S)-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-(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-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.7833 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.7906 284.8
[M+Na]+ 1051.7725 291.8
[M-H]- 1027.7760 288.5
[M+NH4]+ 1046.8171 288.3
[M+K]+ 1067.7465 274.1
[M+H-H2O]+ 1011.7806 274.6
[M+HCOO]- 1073.7815 289.2
[M+CH3COO]- 1087.7972 323.3
[M+Na-2H]- 1049.7580 313.0
[M]+ 1028.7828 305.7
[M]- 1028.7838 305.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.