CID 9547343

(5z,7e)-(1s,3r)-24,25-epoxy-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3-diol

Structural Information

Molecular Formula
C27H38O3
SMILES
C[C@H](C#CC1C(O1)(C)C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H38O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-7,11-12,14-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1
InChIKey
HZMQSDRXOHWULA-QPGHTDHKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-4-(3,3-dimethyloxiran-2-yl)but-3-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2821 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28938 193.6
[M+Na]+ 433.27132 206.9
[M-H]- 409.27482 201.0
[M+NH4]+ 428.31592 205.0
[M+K]+ 449.24526 193.8
[M+H-H2O]+ 393.27936 186.9
[M+HCOO]- 455.28030 198.0
[M+CH3COO]- 469.29595 227.1
[M+Na-2H]- 431.25677 189.5
[M]+ 410.28155 186.9
[M]- 410.28265 186.9
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.