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

116
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

literature stripe

Patent stripe

patents stripe