CID 16656568

Sinugrandisterol a

Structural Information

Molecular Formula
C28H46O3
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([C@H](C[C@@H](C4)O)O)C)O)C
InChI
InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-26-23(11-12-27(21,22)5)28(6)19(14-24(26)30)13-20(29)15-25(28)31/h14,16,18,20-26,29-31H,3,7-13,15H2,1-2,4-6H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m1/s1
InChIKey
WTDIIMLHUGIIHL-VQYWUDLPSA-N
Compound name
(1S,3R,7R,8S,9S,10R,13R,14S,17R)-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]phenanthrene-1,3,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 212.4
[M+Na]+ 453.33392 213.7
[M-H]- 429.33742 211.5
[M+NH4]+ 448.37852 229.0
[M+K]+ 469.30786 207.3
[M+H-H2O]+ 413.34196 207.9
[M+HCOO]- 475.34290 212.6
[M+CH3COO]- 489.35855 231.0
[M+Na-2H]- 451.31937 204.1
[M]+ 430.34415 204.9
[M]- 430.34525 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.