CID 42604054

Nebrosteroid i

Structural Information

Molecular Formula
C29H46O3
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(=O)OC)C
InChI
InChI=1S/C29H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30)13-16-29(21,27(31)32-6)26(23)14-15-28(24,25)5/h9,18,20,22-26,30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,28-,29-/m1/s1
InChIKey
LDDMPHKCQDQGPJ-WPAZHYIDSA-N
Compound name
methyl (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-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-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 216.5
[M+Na]+ 465.33392 216.3
[M-H]- 441.33742 217.3
[M+NH4]+ 460.37852 233.1
[M+K]+ 481.30786 210.9
[M+H-H2O]+ 425.34196 210.5
[M+HCOO]- 487.34290 218.6
[M+CH3COO]- 501.35855 235.1
[M+Na-2H]- 463.31937 208.1
[M]+ 442.34415 210.3
[M]- 442.34525 210.3
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.