CID 3087558

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

Structural Information

Molecular Formula
C29H48N2O7
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)CCCN4CCN(CC4)C)(C)C)O)C)O)C=C
InChI
InChI=1S/C29H48N2O7/c1-8-26(4)18-20(33)29(36)27(5)19(32)11-12-25(2,3)23(27)22(24(35)28(29,6)38-26)37-21(34)10-9-13-31-16-14-30(7)15-17-31/h8,19,22-24,32,35-36H,1,9-18H2,2-7H3/t19-,22-,23-,24-,26+,27-,28+,29-/m1/s1
InChIKey
DBJKXJMZSASGDY-AFGWWSASSA-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] 4-(4-methylpiperazin-1-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.3461 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.35338 223.9
[M+Na]+ 559.33532 227.9
[M-H]- 535.33882 223.5
[M+NH4]+ 554.37992 235.2
[M+K]+ 575.30926 226.5
[M+H-H2O]+ 519.34336 217.0
[M+HCOO]- 581.34430 220.3
[M+CH3COO]- 595.35995 246.7
[M+Na-2H]- 557.32077 222.7
[M]+ 536.34555 221.6
[M]- 536.34665 221.6
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.