CID 171121119

Sinulasterol a

Structural Information

Molecular Formula
C28H44O2
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)C=O
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)6-7-20(4)24-10-11-26-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)17-29/h8,17-18,20,22-26,30H,3,6-7,9-16H2,1-2,4-5H3/t20-,22+,23-,24-,25+,26+,27+,28+/m1/s1
InChIKey
CKNUABYSDLBYCI-RWDDWGKHSA-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]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.33414 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 209.7
[M+Na]+ 435.32336 210.3
[M-H]- 411.32686 210.8
[M+NH4]+ 430.36796 227.7
[M+K]+ 451.29730 203.8
[M+H-H2O]+ 395.33140 203.3
[M+HCOO]- 457.33234 213.0
[M+CH3COO]- 471.34799 229.8
[M+Na-2H]- 433.30881 202.4
[M]+ 412.33359 202.3
[M]- 412.33469 202.3
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.