CID 171119454

(2e,4e,6e,8e,10e,12e,14e,16e)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C/C=C(\C)/C=C/C(=O)C3(CC(CC3(C)C)O)C
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8)15-11-12-16-29(2)19-14-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
InChIKey
WPXHAEKYWJBTNX-OMSIYMKDSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 245.5
[M+Na]+ 623.40707 246.5
[M-H]- 599.41057 247.6
[M+NH4]+ 618.45167 258.2
[M+K]+ 639.38101 238.1
[M+H-H2O]+ 583.41511 244.6
[M+HCOO]- 645.41605 248.7
[M+CH3COO]- 659.43170 258.1
[M+Na-2H]- 621.39252 233.0
[M]+ 600.41730 243.4
[M]- 600.41840 243.4
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.