CID 10718718

Chembl2205087

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H](C/C=C/C(C)(C)OO)[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
InChI
InChI=1S/C30H50O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey
QVDQRPBOZUHTCX-CPGXJQKCSA-N
Compound name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 214.2
[M+Na]+ 481.36522 218.3
[M-H]- 457.36872 216.8
[M+NH4]+ 476.40982 231.0
[M+K]+ 497.33916 214.8
[M+H-H2O]+ 441.37326 210.9
[M+HCOO]- 503.37420 213.1
[M+CH3COO]- 517.38985 234.6
[M+Na-2H]- 479.35067 213.6
[M]+ 458.37545 214.0
[M]- 458.37655 214.0
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.