CID 9547671

(5z,7e)-(1s,3s)-1-hydroxymethyl-9,10-seco-5,7,10(19)-cholestatrien-23-yne-3,25-diol

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@H](CC#CC(C)(C)O)[C@H]1CC[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/C28H42O3/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/h10-11,19,23-26,29-31H,2,7-9,12-13,15-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25-,26+,28-/m1/s1
InChIKey
ORSCSDHDFAIZJY-PNPXQVCKSA-N
Compound name
(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 215.0
[M+Na]+ 449.30262 219.9
[M-H]- 425.30612 214.9
[M+NH4]+ 444.34722 226.8
[M+K]+ 465.27656 208.0
[M+H-H2O]+ 409.31066 204.9
[M+HCOO]- 471.31160 215.4
[M+CH3COO]- 485.32725 227.0
[M+Na-2H]- 447.28807 206.4
[M]+ 426.31285 201.2
[M]- 426.31395 201.2
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.