CID 171121121

Sinulasterol c

Structural Information

Molecular Formula
C30H48O3
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)OC(=O)C)C
InChI
InChI=1S/C30H48O3/c1-18(2)19(3)8-9-20(4)24-10-11-25-28-26(13-15-30(24,25)7)29(6)14-12-23(32)16-22(29)17-27(28)33-21(5)31/h17-18,20,23-28,32H,3,8-16H2,1-2,4-7H3/t20-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1
InChIKey
GVTHEVPCTJNYEF-YVOWCIQISA-N
Compound name
[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-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-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 219.5
[M+Na]+ 479.349568 219.7
[M-H]- 455.353074 220.4
[M+NH4]+ 474.394173 235.8
[M+K]+ 495.323508 214.3
[M+H-H2O]+ 439.357610 213.8
[M+HCOO]- 501.358551 221.2
[M+CH3COO]- 515.374201 239.3
[M+Na-2H]- 477.335016 210.2
[M]+ 456.35980142 214.1
[M]- 456.36089858 214.1
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.