CID 9913924

Tisocalcitate

Structural Information

Molecular Formula
C31H48O5
SMILES
C[C@H](/C=C/[C@H](C(C)(C)C(=O)OC(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25-,26+,27+,28-,31-/m1/s1
InChIKey
AUMBXYDXKLLKEK-BGMQPCSBSA-N
Compound name
propan-2-yl (E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

84
Patents

500.3502 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.357476 225.8
[M+Na]+ 523.339418 223.8
[M-H]- 499.342924 225.7
[M+NH4]+ 518.384023 235.1
[M+K]+ 539.313358 218.4
[M+H-H2O]+ 483.347460 221.9
[M+HCOO]- 545.348401 226.3
[M+CH3COO]- 559.364051 239.7
[M+Na-2H]- 521.324866 213.9
[M]+ 500.34965142 217.8
[M]- 500.35074858 217.8
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

patents stripe