CID 9547583

(5z,7e)-(1s,3r)-22-[3-(1-hydroxy-1-methylethyl)phenyl]-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C31H44O3
SMILES
C[C@H](CC1=CC(=CC=C1)C(C)(C)O)[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/C31H44O3/c1-20(16-22-8-6-10-25(17-22)30(3,4)34)27-13-14-28-23(9-7-15-31(27,28)5)11-12-24-18-26(32)19-29(33)21(24)2/h6,8,10-12,17,20,26-29,32-34H,2,7,9,13-16,18-19H2,1,3-5H3/b23-11+,24-12-/t20-,26-,27-,28+,29+,31-/m1/s1
InChIKey
PGFVHPGYHAXPEU-UJBFZSSVSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]propan-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

1
References

0
Patents

464.32904 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.33632 220.2
[M+Na]+ 487.31826 220.7
[M-H]- 463.32176 224.2
[M+NH4]+ 482.36286 231.1
[M+K]+ 503.29220 212.7
[M+H-H2O]+ 447.32630 213.7
[M+HCOO]- 509.32724 224.2
[M+CH3COO]- 523.34289 232.6
[M+Na-2H]- 485.30371 211.5
[M]+ 464.32849 210.2
[M]- 464.32959 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.