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]+ 489.35748 224.9
[M+Na]+ 511.33942 224.3
[M-H]- 487.34292 224.4
[M+NH4]+ 506.38402 239.1
[M+K]+ 527.31336 219.9
[M+H-H2O]+ 471.34746 219.7
[M+HCOO]- 533.34840 225.4
[M+CH3COO]- 547.36405 241.5
[M+Na-2H]- 509.32487 216.3
[M]+ 488.34965 220.9
[M]- 488.35075 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.