CID 76684239

Sibofimloc

Structural Information

Molecular Formula
C35H39NO11
SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
InChIKey
SFHMWDMKUYVSQJ-VECBPBMLSA-N
Compound name
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

184
Patents

649.2523 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.25958 281.8
[M+Na]+ 672.24152 282.7
[M-H]- 648.24502 269.7
[M+NH4]+ 667.28612 279.5
[M+K]+ 688.21546 279.7
[M+H-H2O]+ 632.24956 271.0
[M+HCOO]- 694.25050 280.3
[M+CH3COO]- 708.26615 282.5
[M+Na-2H]- 670.22697 288.7
[M]+ 649.25175 284.4
[M]- 649.25285 284.4
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.