CID 102120847

(6s)-6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Structural Information

Molecular Formula
C46H64O8
SMILES
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C(=O)[C@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C46H64O8/c1-29(15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(48)27-46(37,9)10)17-13-19-31(3)21-23-36-33(5)25-35(26-45(36,7)8)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39-,41-,42+,43-,44-/m1/s1
InChIKey
QIEGUUNVEUEFPY-RWAFDYDPSA-N
Compound name
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.46014 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.46742 275.3
[M+Na]+ 767.44936 273.1
[M-H]- 743.45286 274.9
[M+NH4]+ 762.49396 258.5
[M+K]+ 783.42330 266.6
[M+H-H2O]+ 727.45740 270.0
[M+HCOO]- 789.45834 272.2
[M+CH3COO]- 803.47399 287.3
[M+Na-2H]- 765.43481 257.2
[M]+ 744.45959 272.0
[M]- 744.46069 272.0
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.