CID 24779617

(5e,22e)-(3s,7r,13r,14s,17s,20s)-7,19-cyclo-8,19-cyclo-9,10-seco-5(10),22-ergostadien-3-ol

Structural Information

Molecular Formula
C28H44O
SMILES
C[C@@H](/C=C/[C@H](C)C(C)C)[C@@H]1CC[C@H]2[C@]1(CCCC23[C@H]4C3C5=C(C4)C[C@H](CC5)O)C
InChI
InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)23-11-12-25-27(23,5)13-6-14-28(25)24-16-20-15-21(29)9-10-22(20)26(24)28/h7-8,17-19,21,23-26,29H,6,9-16H2,1-5H3/b8-7+/t18-,19-,21-,23-,24+,25-,26?,27-,28?/m0/s1
InChIKey
OWTSKQLPTBUHOZ-JCSSQODFSA-N
Compound name
(1S,3aS,4'S,6'aR,7aS)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methylspiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,1'-2,3,4,5,6,6a-hexahydro-1aH-cyclopropa[a]indene]-4'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.3392 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 202.3
[M+Na]+ 419.32842 206.1
[M-H]- 395.33192 206.8
[M+NH4]+ 414.37302 218.4
[M+K]+ 435.30236 199.1
[M+H-H2O]+ 379.33646 198.1
[M+HCOO]- 441.33740 206.8
[M+CH3COO]- 455.35305 208.5
[M+Na-2H]- 417.31387 194.5
[M]+ 396.33865 198.7
[M]- 396.33975 198.7
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