CID 101864654

(1r,3s,6s)-6-[(1e,3z)-4-[(3r,8s,9r)-8-[(2e,4e,6e,8e,10e,12e)-13-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-3,5,6-trimethyl-3-[(4r,8r)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1h-pyrano[3,2-f]chromen-9-yl]-3-methylbuta-1,3-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Structural Information

Molecular Formula
C69H104O5
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/[C@@H]2[C@H](CC3=C(O2)C(=C(C4=C3CC[C@@](O4)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)/C=C(/C)\C=C\[C@]56[C@](O5)(C[C@H](CC6(C)C)O)C)/C)/C
InChI
InChI=1S/C69H104O5/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-67(16)38-36-59-60-42-56(40-51(7)35-39-69-66(14,15)44-58(71)45-68(69,17)74-69)62(72-63(60)54(10)55(11)64(59)73-67)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-61-53(9)41-57(70)43-65(61,12)13/h18-19,22,25,27,30,32-35,39-40,46,48-49,56-58,62,70-71H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,34-33+,39-35+,47-25+,50-30+,51-40-,52-32+/t48-,49-,56+,57-,58+,62-,67-,68-,69+/m1/s1
InChIKey
QTZBDYXGGHNDAL-GDBPAQQZSA-N
Compound name
(1R,3S,6S)-6-[(1E,3Z)-4-[(3R,8S,9R)-8-[(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-9-yl]-3-methylbuta-1,3-dienyl]-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

1012.7884 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.7957 311.5
[M+Na]+ 1035.7776 305.8
[M-H]- 1011.7811 312.6
[M+NH4]+ 1030.8222 301.2
[M+K]+ 1051.7516 305.5
[M+H-H2O]+ 995.78566 305.8
[M+HCOO]- 1057.7866 293.3
[M+CH3COO]- 1071.8023 337.4
[M+Na-2H]- 1033.7631 293.5
[M]+ 1012.7879 316.4
[M]- 1012.7889 316.4
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.