CID 71563370

Chembl3263872

Structural Information

Molecular Formula
C36H52O3
SMILES
C[C@H](CC#C[C@@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C
InChI
InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26?,27?,28?,30+,31-,32+,33-,34-,35-,36?/m1/s1
InChIKey
UFJLHOSCLNTAFF-BNRYCDLCSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.39166 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.39894 233.8
[M+Na]+ 555.38088 234.5
[M-H]- 531.38438 227.8
[M+NH4]+ 550.42548 246.7
[M+K]+ 571.35482 214.0
[M+H-H2O]+ 515.38892 221.1
[M+HCOO]- 577.38986 218.9
[M+CH3COO]- 591.40551 231.6
[M+Na-2H]- 553.36633 225.4
[M]+ 532.39111 218.7
[M]- 532.39221 218.7
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.