CID 163057426

(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

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

0
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]+ 585.43028 244.2
[M+Na]+ 607.41222 244.9
[M-H]- 583.41572 247.3
[M+NH4]+ 602.45682 258.0
[M+K]+ 623.38616 236.3
[M+H-H2O]+ 567.42026 242.2
[M+HCOO]- 629.42120 248.7
[M+CH3COO]- 643.43685 256.7
[M+Na-2H]- 605.39767 231.7
[M]+ 584.42245 241.8
[M]- 584.42355 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.