CID 9547231

Isotachysterol

Structural Information

Molecular Formula
C28H44O
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)/C=C/[C@H](C)C(C)C
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1
InChIKey
WHIQZYTVWTZJNO-GMPZOFGBSA-N
Compound name
(1S)-3-[(E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

15
Patents

396.3392 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 207.1
[M+Na]+ 419.32842 207.9
[M-H]- 395.33192 210.7
[M+NH4]+ 414.37302 222.4
[M+K]+ 435.30236 201.3
[M+H-H2O]+ 379.33646 200.6
[M+HCOO]- 441.33740 215.8
[M+CH3COO]- 455.35305 226.4
[M+Na-2H]- 417.31387 197.5
[M]+ 396.33865 201.1
[M]- 396.33975 201.1
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.