CID 9547293

(7e)-(1r,3r)-25,26-epoxy-19-nor-9,10-seco-5,7-cholestadien-23-yne-1,3-diol

Structural Information

Molecular Formula
C26H38O3
SMILES
C[C@H](CC#CC1(CO1)C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C[C@@H](C4)O)O)C
InChI
InChI=1S/C26H38O3/c1-18(6-4-12-25(2)17-29-25)23-10-11-24-20(7-5-13-26(23,24)3)9-8-19-14-21(27)16-22(28)15-19/h8-9,18,21-24,27-28H,5-7,10-11,13-17H2,1-3H3/b20-9+/t18-,21-,22-,23-,24+,25?,26-/m1/s1
InChIKey
QUNNEIWKZGVMFC-QXQQXREPSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-(2-methyloxiran-2-yl)pent-4-yn-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2821 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 191.5
[M+Na]+ 421.27132 203.5
[M-H]- 397.27482 198.4
[M+NH4]+ 416.31592 202.8
[M+K]+ 437.24526 191.1
[M+H-H2O]+ 381.27936 184.0
[M+HCOO]- 443.28030 196.2
[M+CH3COO]- 457.29595 222.9
[M+Na-2H]- 419.25677 188.7
[M]+ 398.28155 184.3
[M]- 398.28265 184.3
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.