CID 6912277

3-(3-hydroxybutyryl)cassaidine hydrochloride

Structural Information

Molecular Formula
C28H47NO6
SMILES
C[C@H]\1[C@@H]2[C@@H](CC/C1=C/C(=O)OCCN(C)C)[C@@]3(CC[C@@H](C([C@H]3C[C@H]2O)(C)C)OC(=O)CC(C)O)C
InChI
InChI=1S/C28H47NO6/c1-17(30)14-25(33)35-23-10-11-28(5)20-9-8-19(15-24(32)34-13-12-29(6)7)18(2)26(20)21(31)16-22(28)27(23,3)4/h15,17-18,20-23,26,30-31H,8-14,16H2,1-7H3/b19-15-/t17?,18-,20-,21-,22-,23+,26-,28+/m1/s1
InChIKey
CTSBRWYMKGKIRX-BZTWSSKISA-N
Compound name
[(2S,4aS,4bR,7Z,8S,8aR,9R,10aS)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-2-yl] 3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.34033 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.34761 218.5
[M+Na]+ 516.32955 218.6
[M-H]- 492.33305 218.8
[M+NH4]+ 511.37415 230.6
[M+K]+ 532.30349 217.3
[M+H-H2O]+ 476.33759 213.3
[M+HCOO]- 538.33853 222.5
[M+CH3COO]- 552.35418 247.4
[M+Na-2H]- 514.31500 212.1
[M]+ 493.33978 217.1
[M]- 493.34088 217.1
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.