CID 9547344

(5z,7e)-(1s,3r)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3-diol

Structural Information

Molecular Formula
C27H38O3
SMILES
C[C@H](CC#CC1(CO1)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/c1-18(7-5-13-26(3)17-30-26)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(28)16-25(29)19(21)2/h9-10,18,22-25,28-29H,2,6-8,11-12,14-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26?,27-/m1/s1
InChIKey
RPCZXHGKTBPWFO-QRMWMMICSA-N
Compound name
(1R,3S,5Z)-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]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2821 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28938 194.5
[M+Na]+ 433.27132 207.1
[M-H]- 409.27482 201.6
[M+NH4]+ 428.31592 205.6
[M+K]+ 449.24526 194.0
[M+H-H2O]+ 393.27936 187.4
[M+HCOO]- 455.28030 199.0
[M+CH3COO]- 469.29595 225.9
[M+Na-2H]- 431.25677 190.8
[M]+ 410.28155 187.4
[M]- 410.28265 187.4
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.