CID 162929602

2-hydroxy-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=C(C(=O)CC2(C)C)O)C)/C)/C)(C)C)O
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/h11-25,34-36,41,43H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,36?/m0/s1
InChIKey
FTUQWSLYDWOVOK-CWSPVDFFSA-N
Compound name
2-hydroxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 238.7
[M+Na]+ 605.39652 240.0
[M-H]- 581.40002 239.5
[M+NH4]+ 600.44112 245.8
[M+K]+ 621.37046 229.5
[M+H-H2O]+ 565.40456 233.7
[M+HCOO]- 627.40550 244.3
[M+CH3COO]- 641.42115 259.9
[M+Na-2H]- 603.38197 224.2
[M]+ 582.40675 235.6
[M]- 582.40785 235.6
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.