CID 9547603

(5z,7e)-(1s,3r)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol

Structural Information

Molecular Formula
C31H52O3
SMILES
CCC(CC)(CCCCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C31H52O3/c1-6-31(34,7-2)19-10-8-9-12-22(3)27-16-17-28-24(13-11-18-30(27,28)5)14-15-25-20-26(32)21-29(33)23(25)4/h14-15,22,26-29,32-34H,4,6-13,16-21H2,1-3,5H3/b24-14+,25-15-/t22-,26-,27-,28+,29+,30-/m1/s1
InChIKey
SUVJNIYOIZZPKY-VJJGHVCOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-8-ethyl-8-hydroxydecan-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

1
Patents

472.39163 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 226.2
[M+Na]+ 495.38085 224.6
[M-H]- 471.38435 225.9
[M+NH4]+ 490.42545 237.1
[M+K]+ 511.35479 216.7
[M+H-H2O]+ 455.38889 220.8
[M+HCOO]- 517.38983 228.8
[M+CH3COO]- 531.40548 235.1
[M+Na-2H]- 493.36630 216.3
[M]+ 472.39108 218.4
[M]- 472.39218 218.4
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

patents stripe