CID 171117807

Inokosterone 26-acetate

Structural Information

Molecular Formula
C29H46O8
SMILES
CC(CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)COC(=O)C
InChI
InChI=1S/C29H46O8/c1-16(15-37-17(2)30)6-7-25(34)28(5,35)24-9-11-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)8-10-27(24,29)4/h12,16,18,20,22-25,32-36H,6-11,13-15H2,1-5H3/t16?,18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m0/s1
InChIKey
FARFYWFUAMLBAX-MXBZYAQHSA-N
Compound name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.3193 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32658 225.8
[M+Na]+ 545.30852 226.5
[M-H]- 521.31202 222.0
[M+NH4]+ 540.35312 238.8
[M+K]+ 561.28246 223.8
[M+H-H2O]+ 505.31656 224.0
[M+HCOO]- 567.31750 222.0
[M+CH3COO]- 581.33315 240.3
[M+Na-2H]- 543.29397 222.7
[M]+ 522.31875 222.8
[M]- 522.31985 222.8
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.