CID 16061215

Pectenol a/ (pectenol)

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C([C@H]([C@H](CC2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1
InChIKey
ILEQLDBIUDBYJN-VZBOJHQZSA-N
Compound name
(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 245.9
[M+Na]+ 605.39652 250.5
[M-H]- 581.40002 245.0
[M+NH4]+ 600.44112 251.9
[M+K]+ 621.37046 237.1
[M+H-H2O]+ 565.40456 235.9
[M+HCOO]- 627.40550 246.1
[M+CH3COO]- 641.42115 256.9
[M+Na-2H]- 603.38197 230.8
[M]+ 582.40675 236.7
[M]- 582.40785 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.