CID 171121101

Shikokianin b

Structural Information

Molecular Formula
C26H36O10
SMILES
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@](C4)(C(=C)[C@H]5OC(=O)C)O)OC(=O)C)O)(C)C
InChI
InChI=1S/C26H36O10/c1-12-21(36-15(4)29)25-10-23(12,31)9-16(34-13(2)27)18(25)24-11-33-26(25,32)20(30)19(24)22(5,6)8-7-17(24)35-14(3)28/h16-21,30-32H,1,7-11H2,2-6H3/t16-,17+,18-,19+,20-,21+,23-,24-,25-,26-/m0/s1
InChIKey
PJYAEGVKTVFANX-QAEXWNLHSA-N
Compound name
[(1R,2S,3S,5R,7R,8S,9R,10S,11R,15R)-3,7-diacetyloxy-5,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.23083 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.23811 207.0
[M+Na]+ 531.22005 209.7
[M-H]- 507.22355 203.1
[M+NH4]+ 526.26465 226.3
[M+K]+ 547.19399 209.3
[M+H-H2O]+ 491.22809 202.3
[M+HCOO]- 553.22903 199.9
[M+CH3COO]- 567.24468 243.8
[M+Na-2H]- 529.20550 211.3
[M]+ 508.23028 212.2
[M]- 508.23138 212.2
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.