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]+ 385.34648 204.7
[M+Na]+ 407.32842 204.0
[M-H]- 383.33192 208.6
[M+NH4]+ 402.37302 214.9
[M+K]+ 423.30236 200.5
[M+H-H2O]+ 367.33646 193.5
[M+HCOO]- 429.33740 211.1
[M+CH3COO]- 443.35305 226.2
[M+Na-2H]- 405.31387 196.5
[M]+ 384.33865 206.6
[M]- 384.33975 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.