CID 9547669

(5z,7e,22e,24e)-(1s,3s)-1-hydroxymethyl-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-3,25-diol

Structural Information

Molecular Formula
C31H48O3
SMILES
CCC(CC)(/C=C/C=C/[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)CO)O)C)O
InChI
InChI=1S/C31H48O3/c1-6-31(34,7-2)18-9-8-11-22(3)28-15-16-29-24(12-10-17-30(28,29)5)13-14-25-19-27(33)20-26(21-32)23(25)4/h8-9,11,13-14,18,22,26-29,32-34H,4,6-7,10,12,15-17,19-21H2,1-3,5H3/b11-8+,18-9+,24-13+,25-14-/t22-,26-,27-,28-,29+,30-/m1/s1
InChIKey
AGFPTUAZIWXZFF-HGXOMGNRSA-N
Compound name
(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.36035 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 224.0
[M+Na]+ 491.34957 223.2
[M-H]- 467.35307 223.8
[M+NH4]+ 486.39417 235.0
[M+K]+ 507.32351 214.1
[M+H-H2O]+ 451.35761 218.8
[M+HCOO]- 513.35855 227.0
[M+CH3COO]- 527.37420 232.5
[M+Na-2H]- 489.33502 214.2
[M]+ 468.35980 214.6
[M]- 468.36090 214.6
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.