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]+ 457.36763 220.8
[M+Na]+ 479.34957 220.2
[M-H]- 455.35307 221.4
[M+NH4]+ 474.39417 236.9
[M+K]+ 495.32351 214.6
[M+H-H2O]+ 439.35761 214.7
[M+HCOO]- 501.35855 222.6
[M+CH3COO]- 515.37420 238.0
[M+Na-2H]- 477.33502 211.9
[M]+ 456.35980 215.0
[M]- 456.36090 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.