CID 134737870

31661-06-0

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
InChIKey
IFYMEZNJCAQUME-HHBFRJADSA-N
Compound name
(6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

584.423 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 245.7
[M+Na]+ 607.412218 246.7
[M-H]- 583.415724 247.7
[M+NH4]+ 602.456823 255.7
[M+K]+ 623.386158 237.6
[M+H-H2O]+ 567.420260 241.6
[M+HCOO]- 629.421201 248.6
[M+CH3COO]- 643.436851 258.3
[M+Na-2H]- 605.397666 233.1
[M]+ 584.42245142 242.4
[M]- 584.42354858 242.4
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.