CID 130750

Hl 706

Structural Information

Molecular Formula
C27H43NO7
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)CN4CCCCC4)(C)C)O)C)O)C=C
InChI
InChI=1S/C27H43NO7/c1-7-24(4)15-18(30)27(33)25(5)17(29)11-12-23(2,3)21(25)20(22(32)26(27,6)35-24)34-19(31)16-28-13-9-8-10-14-28/h7,17,20-22,29,32-33H,1,8-16H2,2-6H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKey
BKGCWFFZEATAAG-XGUNBQNXSA-N
Compound name
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-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] 2-piperidin-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

493.30396 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.31124 213.7
[M+Na]+ 516.29318 217.9
[M-H]- 492.29668 214.8
[M+NH4]+ 511.33778 227.8
[M+K]+ 532.26712 216.5
[M+H-H2O]+ 476.30122 207.5
[M+HCOO]- 538.30216 212.0
[M+CH3COO]- 552.31781 237.1
[M+Na-2H]- 514.27863 213.8
[M]+ 493.30341 209.9
[M]- 493.30451 209.9
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

patents stripe