CID 171116453

Sinulasterol e

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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)COC(=O)C
InChI
InChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)26-11-12-28-25-10-9-23-17-24(32)13-15-29(23,6)27(25)14-16-30(26,28)18-33-22(5)31/h9,19,21,24-28,32H,3,7-8,10-18H2,1-2,4-6H3/t21-,24+,25-,26-,27+,28+,29+,30+/m1/s1
InChIKey
FEKXYZSPYNRTTC-ONFBUXORSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17R)-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

456.36035 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 220.8
[M+Na]+ 479.349568 220.2
[M-H]- 455.353074 221.4
[M+NH4]+ 474.394173 236.9
[M+K]+ 495.323508 214.6
[M+H-H2O]+ 439.357610 214.7
[M+HCOO]- 501.358551 222.6
[M+CH3COO]- 515.374201 238.0
[M+Na-2H]- 477.335016 211.9
[M]+ 456.35980142 215.0
[M]- 456.36089858 215.0
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.