CID 9547393

(5z,7e)-(1s,3r)-24,25-epoxy-23,23-dimethyl-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CC(C)(C)C1CO1)[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/C27H42O3/c1-17(15-26(3,4)25-16-30-25)22-10-11-23-19(7-6-12-27(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-25,28-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,25?,27-/m1/s1
InChIKey
SFJYUNZVLXMJBD-GEAASLKWSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-methyl-4-(oxiran-2-yl)pentan-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

414.3134 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 198.3
[M+Na]+ 437.30262 201.0
[M-H]- 413.30612 204.8
[M+NH4]+ 432.34722 206.3
[M+K]+ 453.27656 195.8
[M+H-H2O]+ 397.31066 193.7
[M+HCOO]- 459.31160 203.1
[M+CH3COO]- 473.32725 225.8
[M+Na-2H]- 435.28807 192.8
[M]+ 414.31285 193.6
[M]- 414.31395 193.6
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.