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]+ 385.34648 204.3
[M+Na]+ 407.32842 204.7
[M-H]- 383.33192 207.5
[M+NH4]+ 402.37302 220.0
[M+K]+ 423.30236 197.9
[M+H-H2O]+ 367.33646 197.7
[M+HCOO]- 429.33740 212.9
[M+CH3COO]- 443.35305 223.7
[M+Na-2H]- 405.31387 195.4
[M]+ 384.33865 197.2
[M]- 384.33975 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.