CID 12000043

7-ooh-5,8-dien-3beta-ol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-22,24,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,24-,26+,27-/m1/s1
InChIKey
XBWZCSLUWJGSEA-WYSYMYBOSA-N
Compound name
(3S,7R,10S,13R,14R,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

416.32904 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.4
[M+Na]+ 439.31826 211.6
[M-H]- 415.32176 210.2
[M+NH4]+ 434.36286 227.2
[M+K]+ 455.29220 205.9
[M+H-H2O]+ 399.32630 203.4
[M+HCOO]- 461.32724 213.9
[M+CH3COO]- 475.34289 228.1
[M+Na-2H]- 437.30371 204.3
[M]+ 416.32849 205.5
[M]- 416.32959 205.5
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

patents stripe