CID 9547259

(5z,7e,22e)-(1s,3r)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](/C=C/C(C)(C)C(C)(C)O)[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
InChI
InChI=1S/C29H46O3/c1-19(14-16-27(3,4)28(5,6)32)24-12-13-25-21(9-8-15-29(24,25)7)10-11-22-17-23(30)18-26(31)20(22)2/h10-11,14,16,19,23-26,30-32H,2,8-9,12-13,15,17-18H2,1,3-7H3/b16-14+,21-10+,22-11-/t19-,23-,24-,25+,26+,29-/m1/s1
InChIKey
GCSPQHJHCMOZGJ-BVEREUMVSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-5,5,6-trimethylhept-3-en-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

0
Patents

442.3447 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 214.4
[M+Na]+ 465.33392 214.5
[M-H]- 441.33742 214.9
[M+NH4]+ 460.37852 226.7
[M+K]+ 481.30786 207.3
[M+H-H2O]+ 425.34196 210.5
[M+HCOO]- 487.34290 216.4
[M+CH3COO]- 501.35855 228.4
[M+Na-2H]- 463.31937 207.3
[M]+ 442.34415 204.9
[M]- 442.34525 204.9
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.