CID 101165904

Ns00073748

Structural Information

Molecular Formula
C39H50O7
SMILES
C/C(=C\C=C\C=C/C=C(\C)/C=C\1/C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O
InChI
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11-,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
InChIKey
UYRDHEJRPVSJFM-KIBMLMQISA-N
Compound name
[(1S,3R)-3-hydroxy-4-[(3E,5E,7Z,9E,11Z)-11-[4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.35565 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.362926 233.7
[M+Na]+ 653.344868 238.4
[M-H]- 629.348374 240.4
[M+NH4]+ 648.389473 239.8
[M+K]+ 669.318808 235.6
[M+H-H2O]+ 613.352910 234.1
[M+HCOO]- 675.353851 234.9
[M+CH3COO]- 689.369501 261.4
[M+Na-2H]- 651.330316 228.7
[M]+ 630.35510142 238.9
[M]- 630.35619858 238.9
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.