CID 3087571

1h-naphtho(2,1-b)pyran, 1-piperidinepropanoic acid, deriv.

Structural Information

Molecular Formula
C28H45NO7
SMILES
C[C@@]1(CC(=O)[C@]2([C@@]3([C@@H](CCC([C@H]3[C@H]([C@H]([C@@]2(O1)C)O)OC(=O)CCN4CCCCC4)(C)C)O)C)O)C=C
InChI
InChI=1S/C28H45NO7/c1-7-25(4)17-19(31)28(34)26(5)18(30)11-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)12-16-29-14-9-8-10-15-29/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3/t18-,21-,22-,23-,25+,26-,27+,28-/m1/s1
InChIKey
SRAZWOHFMGZRFN-BNBAXICMSA-N
Compound name
[(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-piperidin-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.3196 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.32688 216.0
[M+Na]+ 530.30882 220.9
[M+NH4]+ 525.35342 226.0
[M+K]+ 546.28276 209.0
[M-H]- 506.31232 216.4
[M+Na-2H]- 528.29427 218.7
[M]+ 507.31905 217.1
[M]- 507.32015 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.