CID 5283715

Toxisterol3 d1

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC=C2C/C=C\3/C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,13,19,21,24-26,28H,3,6-9,11-12,14-18H2,1-2,4-5H3/b23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
QOXIONSEXNCZNL-PEPLLQMCSA-N
Compound name
(1S,3Z)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.3392 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.346476 204.3
[M+Na]+ 407.328418 204.7
[M-H]- 383.331924 207.5
[M+NH4]+ 402.373023 220.0
[M+K]+ 423.302358 197.9
[M+H-H2O]+ 367.336460 197.7
[M+HCOO]- 429.337401 212.9
[M+CH3COO]- 443.353051 223.7
[M+Na-2H]- 405.313866 195.4
[M]+ 384.33865142 197.2
[M]- 384.33974858 197.2
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

No patent data available for this compound.