CID 21773685

(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Structural Information

Molecular Formula
C40H58O2
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)/CC[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,26,35-36,38,41-42H,22,24-25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,38+/m1/s1
InChIKey
BVQZFYCQXRWKGU-KTHHOQBFSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.44366 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.45094 241.6
[M+Na]+ 593.43288 241.6
[M-H]- 569.43638 242.0
[M+NH4]+ 588.47748 249.1
[M+K]+ 609.40682 231.2
[M+H-H2O]+ 553.44092 236.1
[M+HCOO]- 615.44186 246.6
[M+CH3COO]- 629.45751 258.3
[M+Na-2H]- 591.41833 227.0
[M]+ 570.44311 238.0
[M]- 570.44421 238.0
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.