CID 162893677

(2s,3s)-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e,19e)-20-[(1s,5s,6s)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohexan-1-one

Structural Information

Molecular Formula
C42H60O2
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(=O)CCC2(C)C)C)\C)/C)(C)C)O
InChI
InChI=1S/C42H60O2/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/h11-26,35-39,43H,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-/m0/s1
InChIKey
LKHTYVDWRPTSBR-OBHFRCHUSA-N
Compound name
(2S,3S)-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.45935 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.46663 244.2
[M+Na]+ 619.44857 242.9
[M-H]- 595.45207 244.8
[M+NH4]+ 614.49317 251.1
[M+K]+ 635.42251 231.4
[M+H-H2O]+ 579.45661 238.9
[M+HCOO]- 641.45755 247.8
[M+CH3COO]- 655.47320 263.9
[M+Na-2H]- 617.43402 227.9
[M]+ 596.45880 238.1
[M]- 596.45990 238.1
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.