CID 194158

Ca-1beta-ol

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C
InChI
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1
InChIKey
UYVVLXVBEQAATF-KBXJPTNGSA-N
Compound name
(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2244
Patents

424.2825 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 201.5
[M+Na]+ 447.27172 204.9
[M+NH4]+ 442.31632 209.4
[M+K]+ 463.24566 200.3
[M-H]- 423.27522 199.3
[M+Na-2H]- 445.25717 197.3
[M]+ 424.28195 201.0
[M]- 424.28305 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe