CID 5283714

Isotachysterol 3

Structural Information

Molecular Formula
C27H44O
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)CCCC(C)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/h12-13,19,21,24-25,28H,6-11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,27-/m1/s1
InChIKey
ZPZNWLRQHDLNNV-QVEMQNNUSA-N
Compound name
(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

384.3392 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.34648 203.7
[M+Na]+ 407.32842 212.2
[M+NH4]+ 402.37302 213.0
[M+K]+ 423.30236 203.7
[M-H]- 383.33192 207.1
[M+Na-2H]- 405.31387 205.9
[M]+ 384.33865 205.9
[M]- 384.33975 205.9
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

patents stripe