CID 102507352

(2e,4e,6e,8e,10e,12e,14e,16e,18e)-1-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1s,2s,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Structural Information

Molecular Formula
C40H58O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]1([C@@](C[C@H](CC1(C)C)O)(C)O)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-24,33-34,41-42,44-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39-,40-/m0/s1
InChIKey
LYYDEPKDTUIGFR-XCFOYWHTSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4284 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 238.1
[M+Na]+ 641.41762 238.7
[M-H]- 617.42112 236.0
[M+NH4]+ 636.46222 246.0
[M+K]+ 657.39156 230.2
[M+H-H2O]+ 601.42566 239.4
[M+HCOO]- 663.42660 239.7
[M+CH3COO]- 677.44225 256.3
[M+Na-2H]- 639.40307 227.0
[M]+ 618.42785 234.5
[M]- 618.42895 234.5
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.