CID 163017873

(2s,3s)-2,4,4-trimethyl-3-[(1e,3e,5z,7e,9e,11e,13e,15e,17z,19e)-5,9,14,18-tetramethyl-20-[(1s,6s)-2,2,6-trimethyl-5-oxocyclohexyl]icosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexan-1-one

Structural Information

Molecular Formula
C42H58O2
SMILES
C[C@H]1[C@@H](C(CCC1=O)(C)C)/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
InChI
InChI=1S/C42H58O2/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/h11-26,35-38H,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-/m0/s1
InChIKey
AFLAULKQNLOXKW-AVZUFHRSSA-N
Compound name
(2S,3S)-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]icosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.44366 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.45094 240.6
[M+Na]+ 617.43288 240.0
[M-H]- 593.43638 242.6
[M+NH4]+ 612.47748 248.1
[M+K]+ 633.40682 228.7
[M+H-H2O]+ 577.44092 235.0
[M+HCOO]- 639.44186 245.9
[M+CH3COO]- 653.45751 265.3
[M+Na-2H]- 615.41833 224.9
[M]+ 594.44311 235.7
[M]- 594.44421 235.7
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.