CID 10074329

9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol

Structural Information

Molecular Formula
C29H46O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4(C2=C[C@@H]([C@@]5([C@@]4(CC[C@@H](C5)O)CO)O)OC(=O)C)O3)C
InChI
InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25-,26-,27-,28+,29+/m1/s1
InChIKey
HDUDIWVTPSZRBL-HRNUATCOSA-N
Compound name
[(1R,2R,5S,7R,8S,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

490.32944 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.33672 216.0
[M+Na]+ 513.31866 219.9
[M-H]- 489.32216 217.6
[M+NH4]+ 508.36326 228.1
[M+K]+ 529.29260 218.0
[M+H-H2O]+ 473.32670 213.4
[M+HCOO]- 535.32764 213.8
[M+CH3COO]- 549.34329 238.8
[M+Na-2H]- 511.30411 213.9
[M]+ 490.32889 219.5
[M]- 490.32999 219.5
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

patents stripe