CID 13075958

Schembl855895

Structural Information

Molecular Formula
C25H36O5
SMILES
C[C@]12CC[C@@H](C[C@@]13[C@H](O3)[C@@H]([C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6C5=O)C)O)OC(=O)C(C)(C)C
InChI
InChI=1S/C25H36O5/c1-22(2,3)21(28)29-12-6-9-24(5)15-7-8-23(4)17(13-10-14(13)19(23)27)16(15)18(26)20-25(24,11-12)30-20/h12-18,20,26H,6-11H2,1-5H3/t12-,13+,14-,15-,16+,17-,18+,20+,23-,24+,25+/m0/s1
InChIKey
WLKSETNDPGMVPB-LDXXCXQDSA-N
Compound name
[(1S,2R,5S,7S,9R,10R,11R,12S,13S,15S,17S)-10-hydroxy-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

416.2563 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.26358 203.2
[M+Na]+ 439.24552 208.6
[M-H]- 415.24902 207.8
[M+NH4]+ 434.29012 211.8
[M+K]+ 455.21946 207.8
[M+H-H2O]+ 399.25356 200.9
[M+HCOO]- 461.25450 200.9
[M+CH3COO]- 475.27015 208.0
[M+Na-2H]- 437.23097 202.6
[M]+ 416.25575 207.8
[M]- 416.25685 207.8
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

patents stripe