CID 11082356

3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,5s,6s)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C40H56O2
SMILES
C[C@@H]1[C@H](CCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35-,37-/m0/s1
InChIKey
CBMMHDFSRYRFMK-VTLCXHAGSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 237.3
[M+Na]+ 591.41726 237.4
[M-H]- 567.42076 238.8
[M+NH4]+ 586.46186 245.4
[M+K]+ 607.39120 226.7
[M+H-H2O]+ 551.42530 231.9
[M+HCOO]- 613.42624 242.8
[M+CH3COO]- 627.44189 258.9
[M+Na-2H]- 589.40271 222.6
[M]+ 568.42749 232.7
[M]- 568.42859 232.7
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.