CID 163020337

(1s,2s,3s)-3-[(1e,3e,5z,7e,9e,11e,13e,15e,17z,19e)-20-[(1s,5s,6s)-5-hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethylicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohexan-1-ol

Structural Information

Molecular Formula
C42H62O2
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)/C=C/[C@H]2[C@@H]([C@H](CCC2(C)C)O)C)\C)/C)(C)C)O
InChI
InChI=1S/C42H62O2/c1-31(20-15-21-33(3)19-13-14-24-37-35(5)39(43)27-29-41(37,7)8)17-11-12-18-32(2)22-16-23-34(4)25-26-38-36(6)40(44)28-30-42(38,9)10/h11-26,35-40,43-44H,27-30H2,1-10H3/b12-11+,19-13+,20-15+,22-16+,24-14+,26-25+,31-17+,32-18+,33-21-,34-23-/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
ZCFHHBNXSVSZJG-VGYZUBTASA-N
Compound name
(1S,2S,3S)-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethylicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.475 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.48228 247.6
[M+Na]+ 621.46422 245.6
[M-H]- 597.46772 246.8
[M+NH4]+ 616.50882 253.8
[M+K]+ 637.43816 234.0
[M+H-H2O]+ 581.47226 242.5
[M+HCOO]- 643.47320 249.4
[M+CH3COO]- 657.48885 262.4
[M+Na-2H]- 619.44967 230.6
[M]+ 598.47445 240.3
[M]- 598.47555 240.3
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.