CID 6540624

3-(3-chloropropionyl)cassaine sulfate

Structural Information

Molecular Formula
C27H42ClNO5
SMILES
CC\1C2C(CC/C1=C\C(=O)OCCN(C)C)[C@@]3(CC[C@H](C(C3CC2=O)(C)C)OC(=O)CCCl)C
InChI
InChI=1S/C27H42ClNO5/c1-17-18(15-24(32)33-14-13-29(5)6)7-8-19-25(17)20(30)16-21-26(2,3)22(9-11-27(19,21)4)34-23(31)10-12-28/h15,17,19,21-22,25H,7-14,16H2,1-6H3/b18-15+/t17?,19?,21?,22-,25?,27+/m1/s1
InChIKey
GJZHATWREYKXJW-OMSGFZQDSA-N
Compound name
[(2R,4aS,7E)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-chloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.27515 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.28243 215.3
[M+Na]+ 518.26437 218.3
[M-H]- 494.26787 218.8
[M+NH4]+ 513.30897 229.9
[M+K]+ 534.23831 214.7
[M+H-H2O]+ 478.27241 210.3
[M+HCOO]- 540.27335 219.7
[M+CH3COO]- 554.28900 248.1
[M+Na-2H]- 516.24982 210.6
[M]+ 495.27460 217.8
[M]- 495.27570 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

No patent data available for this compound.