CID 9547434

(7e)-(3s,6r)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@H](C3=C[C@H](CCC3=C)O)OO)C
InChI
InChI=1S/C27H44O3/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(30-29)23-17-22(28)12-11-19(23)3/h16-18,20,22,24-26,28-29H,3,6-15H2,1-2,4-5H3/b21-16+/t20-,22+,24-,25+,26-,27-/m1/s1
InChIKey
OKWXSBKIQMWBRN-NGJDQXFBSA-N
Compound name
(1S)-3-[(1R,2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroperoxyethyl]-4-methylidenecyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 210.4
[M+Na]+ 439.31826 209.8
[M-H]- 415.32176 212.2
[M+NH4]+ 434.36286 223.8
[M+K]+ 455.29220 204.2
[M+H-H2O]+ 399.32630 204.3
[M+HCOO]- 461.32724 216.7
[M+CH3COO]- 475.34289 226.4
[M+Na-2H]- 437.30371 200.5
[M]+ 416.32849 203.9
[M]- 416.32959 203.9
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.