CID 16061302

Uriolide

Structural Information

Molecular Formula
C40H54O5
SMILES
CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/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)/OC2=O)(C)C)O
InChI
InChI=1S/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1
InChIKey
JVBLPSSXRSHBAY-OQINAPANSA-N
Compound name
(5Z)-3-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

614.3971 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.40438 237.0
[M+Na]+ 637.38632 240.9
[M-H]- 613.38982 243.7
[M+NH4]+ 632.43092 242.0
[M+K]+ 653.36026 236.5
[M+H-H2O]+ 597.39436 235.2
[M+HCOO]- 659.39530 239.0
[M+CH3COO]- 673.41095 262.1
[M+Na-2H]- 635.37177 229.3
[M]+ 614.39655 241.3
[M]- 614.39765 241.3
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

patents stripe