CID 45269343

(25r)-5alpha,6alpha-epoxy-24r,26r-dimethyl-26,27-cyclo-cholestan-3beta-ol

Structural Information

Molecular Formula
C29H48O2
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)C
InChI
InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChIKey
QPZGFCIOPOCRRK-JCNUMBOPSA-N
Compound name
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 201.6
[M+Na]+ 451.35464 203.7
[M-H]- 427.35814 207.3
[M+NH4]+ 446.39924 208.9
[M+K]+ 467.32858 203.3
[M+H-H2O]+ 411.36268 197.5
[M+HCOO]- 473.36362 199.7
[M+CH3COO]- 487.37927 205.5
[M+Na-2H]- 449.34009 196.3
[M]+ 428.36487 201.9
[M]- 428.36597 201.9
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.