CID 163078512

[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (z)-hexadec-9-enoate

Structural Information

Molecular Formula
C56H84O2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C
InChI
InChI=1S/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1
InChIKey
BPCXMAYEGVVXMK-IQLCJWNESA-N
Compound name
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.64716 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.65444 280.8
[M+Na]+ 811.63638 294.6
[M-H]- 787.63988 275.0
[M+NH4]+ 806.68098 291.4
[M+K]+ 827.61032 297.4
[M+H-H2O]+ 771.64442 283.8
[M+HCOO]- 833.64536 291.3
[M+CH3COO]- 847.66101 302.4
[M+Na-2H]- 809.62183 267.7
[M]+ 788.64661 279.6
[M]- 788.64771 279.6
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.