CID 47936

Forskolin

Structural Information

Molecular Formula
C22H34O7
SMILES
CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
InChI
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKey
OHCQJHSOBUTRHG-KGGHGJDLSA-N
Compound name
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

16474
References

55734
Patents

410.23044 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23772 186.0
[M+Na]+ 433.21966 194.0
[M-H]- 409.22316 187.2
[M+NH4]+ 428.26426 205.8
[M+K]+ 449.19360 193.0
[M+H-H2O]+ 393.22770 184.0
[M+HCOO]- 455.22864 190.3
[M+CH3COO]- 469.24429 222.5
[M+Na-2H]- 431.20511 190.0
[M]+ 410.22989 186.9
[M]- 410.23099 186.9
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.