CID 118989637

1040085-99-1

Structural Information

Molecular Formula
C25H34O6
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3(C(=O)[C@@]2(O1)CO)C)O)C
InChI
InChI=1S/C25H34O6/c1-4-5-20-30-19-11-17-16-7-6-14-10-15(27)8-9-23(14,2)21(16)18(28)12-24(17,3)22(29)25(19,13-26)31-20/h8-10,16-21,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,19+,20?,21+,23-,24-,25+/m0/s1
InChIKey
DRLZLIQUOCVRLM-PINIVEOHSA-N
Compound name
(4aR,4bS,5S,6aS,7aR,10aR,11aS,11bS)-5-hydroxy-7a-(hydroxymethyl)-4a,6a-dimethyl-9-propyl-5,6,10a,11,11a,11b,12,13-octahydro-4bH-chryseno[2,3-d][1,3]dioxole-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

430.23553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 203.4
[M+Na]+ 453.22475 211.7
[M+NH4]+ 448.26935 214.5
[M+K]+ 469.19869 202.4
[M-H]- 429.22825 206.7
[M+Na-2H]- 451.21020 202.6
[M]+ 430.23498 205.8
[M]- 430.23608 205.8
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

patents stripe