CID 171121120

Sinulasterol b

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)COC(=O)C
InChI
InChI=1S/C30H48O5/c1-18(2)19(3)7-8-20(4)24-9-10-26-28-25(12-14-30(24,26)17-34-21(5)31)29(6)13-11-23(32)15-22(29)16-27(28)35-33/h16,18,20,23-28,32-33H,3,7-15,17H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
InChIKey
LWGBQUZNNQFQST-NMRFEUGXSA-N
Compound name
[(3S,7S,8R,9S,10R,13S,14S,17R)-7-hydroperoxy-3-hydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 224.9
[M+Na]+ 511.339418 224.3
[M-H]- 487.342924 224.4
[M+NH4]+ 506.384023 239.1
[M+K]+ 527.313358 219.9
[M+H-H2O]+ 471.347460 219.7
[M+HCOO]- 533.348401 225.4
[M+CH3COO]- 547.364051 241.5
[M+Na-2H]- 509.324866 216.3
[M]+ 488.34965142 220.9
[M]- 488.35074858 220.9
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

No patent data available for this compound.