CID 171117812

Chembl5403122

Structural Information

Molecular Formula
C29H46O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4(C2=C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)OC)O3)C
InChI
InChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1
InChIKey
FERGOJNRXIABCP-PBFVRZMNSA-N
Compound name
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.3396 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 210.6
[M+Na]+ 481.32882 215.2
[M-H]- 457.33232 213.7
[M+NH4]+ 476.37342 224.7
[M+K]+ 497.30276 212.7
[M+H-H2O]+ 441.33686 207.1
[M+HCOO]- 503.33780 209.6
[M+CH3COO]- 517.35345 236.6
[M+Na-2H]- 479.31427 207.7
[M]+ 458.33905 212.4
[M]- 458.34015 212.4
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.