CID 3066776

111188-69-3

Structural Information

Molecular Formula
C26H41NO8
SMILES
CC1[C@H](O[C@]2([C@@H]([C@@H]([C@H]3[C@]([C@@]2(C1=O)O)([C@@H](CCC3(C)C)O)C)OC(=O)CN4CCOCC4)O)C)C=C
InChI
InChI=1S/C26H41NO8/c1-7-16-15(2)21(30)26(32)24(5)17(28)8-9-23(3,4)20(24)19(22(31)25(26,6)35-16)34-18(29)14-27-10-12-33-13-11-27/h7,15-17,19-20,22,28,31-32H,1,8-14H2,2-6H3/t15?,16-,17-,19-,20-,22-,24-,25+,26-/m1/s1
InChIKey
KOHLVKZCVZOQOP-FGNNVXJKSA-N
Compound name
[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-2,4a,7,7,10a-pentamethyl-1-oxo-2,3,5,6,6a,8,9,10-octahydrobenzo[f]chromen-6-yl] 2-morpholin-4-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2832 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.29048 214.1
[M+Na]+ 518.27242 218.2
[M-H]- 494.27592 216.0
[M+NH4]+ 513.31702 225.0
[M+K]+ 534.24636 218.4
[M+H-H2O]+ 478.28046 207.7
[M+HCOO]- 540.28140 211.8
[M+CH3COO]- 554.29705 239.1
[M+Na-2H]- 516.25787 213.6
[M]+ 495.28265 211.7
[M]- 495.28375 211.7
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.