CID 139597495

Ns00077548

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]4CC(=C)C5=O)C)O)OC(=O)C(C)(C)C
InChI
InChI=1S/C25H36O5/c1-13-11-16-17-15(8-9-23(16,5)19(13)27)24(6)10-7-14(29-21(28)22(2,3)4)12-25(24)20(30-25)18(17)26/h14-18,20,26H,1,7-12H2,2-6H3/t14-,15-,16-,17+,18+,20+,23-,24+,25+/m0/s1
InChIKey
VOQHNQVAJZWHBJ-FBSFBOIFSA-N
Compound name
[(1S,2R,5S,7S,9R,10R,11R,12S,16S)-10-hydroxy-2,16-dimethyl-14-methylidene-15-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.263576 199.6
[M+Na]+ 439.245518 206.5
[M-H]- 415.249024 204.7
[M+NH4]+ 434.290123 214.4
[M+K]+ 455.219458 203.7
[M+H-H2O]+ 399.253560 196.5
[M+HCOO]- 461.254501 201.1
[M+CH3COO]- 475.270151 228.8
[M+Na-2H]- 437.230966 200.2
[M]+ 416.25575142 201.2
[M]- 416.25684858 201.2
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.