CID 58905

Methandriol succinate

Structural Information

Molecular Formula
C24H36O5
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)OC(=O)CCC(=O)O
InChI
InChI=1S/C24H36O5/c1-22-11-8-16(29-21(27)7-6-20(25)26)14-15(22)4-5-17-18(22)9-12-23(2)19(17)10-13-24(23,3)28/h4,16-19,28H,5-14H2,1-3H3,(H,25,26)/t16-,17+,18-,19-,22-,23-,24-/m0/s1
InChIKey
JIPPLDDFRYPFET-KLYHJYOPSA-N
Compound name
4-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 200.7
[M+Na]+ 427.24552 204.0
[M-H]- 403.24902 201.6
[M+NH4]+ 422.29012 220.4
[M+K]+ 443.21946 199.3
[M+H-H2O]+ 387.25356 195.5
[M+HCOO]- 449.25450 205.5
[M+CH3COO]- 463.27015 220.7
[M+Na-2H]- 425.23097 198.9
[M]+ 404.25575 196.3
[M]- 404.25685 196.3
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.