CID 42608280

(+)-desoxyscalarin

Structural Information

Molecular Formula
C25H40O3
SMILES
C[C@]12CCCC(C1CC[C@@]3(C2C[C@@H]([C@]4(C3CC=C5[C@@H]4[C@@H](OC5)O)C)O)C)(C)C
InChI
InChI=1S/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16?,17?,18?,19-,20+,21+,23-,24-,25+/m0/s1
InChIKey
TVZPMYDGQOHLDW-VMCJJPMPSA-N
Compound name
(1R,5bR,11aS,13S,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.29776 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.30504 197.0
[M+Na]+ 411.28698 202.9
[M-H]- 387.29048 199.8
[M+NH4]+ 406.33158 219.6
[M+K]+ 427.26092 197.0
[M+H-H2O]+ 371.29502 189.7
[M+HCOO]- 433.29596 198.5
[M+CH3COO]- 447.31161 204.0
[M+Na-2H]- 409.27243 196.8
[M]+ 388.29721 190.3
[M]- 388.29831 190.3
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.