CID 9547429

(7e)-(3s,6s)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3CC4=C3C[C@H](CC4)O)C
InChI
InChI=1S/C27H44O/c1-18(2)7-5-8-19(3)25-12-13-26-21(9-6-14-27(25,26)4)16-22-15-20-10-11-23(28)17-24(20)22/h16,18-19,22-23,25-26,28H,5-15,17H2,1-4H3/b21-16+/t19-,22+,23+,25-,26+,27-/m1/s1
InChIKey
XDJIBTPXDQQNLP-ACRGJXSGSA-N
Compound name
(3S,8S)-8-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]bicyclo[4.2.0]oct-1(6)-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.3392 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.346476 204.7
[M+Na]+ 407.328418 204.0
[M-H]- 383.331924 208.6
[M+NH4]+ 402.373023 214.9
[M+K]+ 423.302358 200.5
[M+H-H2O]+ 367.336460 193.5
[M+HCOO]- 429.337401 211.1
[M+CH3COO]- 443.353051 226.2
[M+Na-2H]- 405.313866 196.5
[M]+ 384.33865142 206.6
[M]- 384.33974858 206.6
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.