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 217.5
[M+Na]+ 530.30882 221.2
[M-H]- 506.31232 218.3
[M+NH4]+ 525.35342 231.0
[M+K]+ 546.28276 219.7
[M+H-H2O]+ 490.31686 211.1
[M+HCOO]- 552.31780 215.4
[M+CH3COO]- 566.33345 239.9
[M+Na-2H]- 528.29427 217.1
[M]+ 507.31905 213.9
[M]- 507.32015 213.9
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.