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]+ 405.263576 200.7
[M+Na]+ 427.245518 204.0
[M-H]- 403.249024 201.6
[M+NH4]+ 422.290123 220.4
[M+K]+ 443.219458 199.3
[M+H-H2O]+ 387.253560 195.5
[M+HCOO]- 449.254501 205.5
[M+CH3COO]- 463.270151 220.7
[M+Na-2H]- 425.230966 198.9
[M]+ 404.25575142 196.3
[M]- 404.25684858 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.