CID 10837598

Isocyclokirilodiol

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@H]6C[C@@H](C(O6)(C)C)O
InChI
InChI=1S/C30H50O3/c1-18(20-16-24(32)26(4,5)33-20)19-10-12-28(7)22-9-8-21-25(2,3)23(31)11-13-29(21)17-30(22,29)15-14-27(19,28)6/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,27+,28-,29+,30-/m0/s1
InChIKey
MCQQYOJCESNCDO-HDVFQIRZSA-N
Compound name
(3S,5R)-5-[(1S)-1-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-2,2-dimethyloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 203.1
[M+Na]+ 481.36522 209.1
[M-H]- 457.36872 210.0
[M+NH4]+ 476.40982 222.1
[M+K]+ 497.33916 206.8
[M+H-H2O]+ 441.37326 200.1
[M+HCOO]- 503.37420 201.4
[M+CH3COO]- 517.38985 209.6
[M+Na-2H]- 479.35067 200.0
[M]+ 458.37545 202.1
[M]- 458.37655 202.1
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.