CID 9547673

(5z,7e)-(1s,3s)-1-hydroxymethyl-9,10-seco-5,7,10(19),16-cholestatetraene-3,25-diol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CCCC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)CO)O)C
InChI
InChI=1S/C28H44O3/c1-19(8-6-14-27(3,4)31)25-12-13-26-21(9-7-15-28(25,26)5)10-11-22-16-24(30)17-23(18-29)20(22)2/h10-12,19,23-24,26,29-31H,2,6-9,13-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,26+,28-/m1/s1
InChIKey
JNBGYZYYEKQSKW-OMCPHXNLSA-N
Compound name
(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 212.5
[M+Na]+ 451.31826 213.2
[M-H]- 427.32176 213.3
[M+NH4]+ 446.36286 225.3
[M+K]+ 467.29220 205.8
[M+H-H2O]+ 411.32630 207.4
[M+HCOO]- 473.32724 217.6
[M+CH3COO]- 487.34289 225.8
[M+Na-2H]- 449.30371 204.9
[M]+ 428.32849 205.1
[M]- 428.32959 205.1
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.