CID 137642282

Chembl4088095

Structural Information

Molecular Formula
C29H48O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CO[C@]3([C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C29H48O4/c1-16(2)18(4)26(5)14-23(26)17(3)21-8-9-22-25-24(31)13-19-12-20(30)10-11-28(19,7)29(25,32)33-15-27(21,22)6/h13,16-18,20-25,30-32H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,24+,25+,26+,27+,28-,29-/m0/s1
InChIKey
YAZCUSQPIROPMP-JTVWJQKOSA-N
Compound name
(1S,2S,5S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-1,5,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.35526 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 207.9
[M+Na]+ 483.34448 212.2
[M-H]- 459.34798 211.6
[M+NH4]+ 478.38908 220.9
[M+K]+ 499.31842 210.3
[M+H-H2O]+ 443.35252 205.4
[M+HCOO]- 505.35346 205.7
[M+CH3COO]- 519.36911 235.9
[M+Na-2H]- 481.32993 203.8
[M]+ 460.35471 207.2
[M]- 460.35581 207.2
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.