CID 163057426

Refchem:919227

Structural Information

Molecular Formula
C40H56O3
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CCCC2(O1)C)(C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-23-36(42)39(9)28-33(41)27-38(39,7)8)16-11-12-17-30(2)20-14-21-32(4)34-26-35-37(5,6)24-15-25-40(35,10)43-34/h11-14,16-23,26,33-34,41H,15,24-25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,39-,40?/m0/s1
InChIKey
FCPKOUMHQGLQOO-SDUUGAQLSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-[(1R,4S)-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

1
References

0
Patents

584.423 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 244.2
[M+Na]+ 607.412218 244.9
[M-H]- 583.415724 247.3
[M+NH4]+ 602.456823 258.0
[M+K]+ 623.386158 236.3
[M+H-H2O]+ 567.420260 242.2
[M+HCOO]- 629.421201 248.7
[M+CH3COO]- 643.436851 256.7
[M+Na-2H]- 605.397666 231.7
[M]+ 584.42245142 241.8
[M]- 584.42354858 241.8
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.