CID 9547632

(5z,7e)-(1s,3r,11s)-11-phenyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C33H48O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C33H48O3/c1-22(10-9-17-32(3,4)36)29-15-16-30-26(14-13-25-19-28(34)20-31(35)23(25)2)18-27(21-33(29,30)5)24-11-7-6-8-12-24/h6-8,11-14,22,27-31,34-36H,2,9-10,15-21H2,1,3-5H3/b25-13-,26-14+/t22-,27+,28-,29-,30+,31+,33-/m1/s1
InChIKey
QSGFVSHXPKNUJN-NAMJMXGFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-6-phenyl-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

2
Patents

492.36035 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.36763 228.6
[M+Na]+ 515.34957 228.1
[M-H]- 491.35307 232.1
[M+NH4]+ 510.39417 238.2
[M+K]+ 531.32351 219.8
[M+H-H2O]+ 475.35761 221.7
[M+HCOO]- 537.35855 231.8
[M+CH3COO]- 551.37420 238.4
[M+Na-2H]- 513.33502 218.9
[M]+ 492.35980 219.2
[M]- 492.36090 219.2
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