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
2
Annotation Hits

0
References

65
Patents

500.3502 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.35748 225.8
[M+Na]+ 523.33942 223.8
[M-H]- 499.34292 225.7
[M+NH4]+ 518.38402 235.1
[M+K]+ 539.31336 218.4
[M+H-H2O]+ 483.34746 221.9
[M+HCOO]- 545.34840 226.3
[M+CH3COO]- 559.36405 239.7
[M+Na-2H]- 521.32487 213.9
[M]+ 500.34965 217.8
[M]- 500.35075 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