CID 56603679

Kos-2187

Structural Information

Molecular Formula
C43H73NO13
SMILES
C[C@@H]1C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]([C@H]1O)C)O)(C)O)C2=CC=CC=C2)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)(C)O
InChI
InChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1
InChIKey
BCKWPVFDVOGCTM-AFGVNUEFSA-N
Compound name
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

811.5082 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.51548 283.9
[M+Na]+ 834.49742 289.5
[M-H]- 810.50092 282.1
[M+NH4]+ 829.54202 285.0
[M+K]+ 850.47136 270.3
[M+H-H2O]+ 794.50546 267.5
[M+HCOO]- 856.50640 286.0
[M+CH3COO]- 870.52205 288.9
[M+Na-2H]- 832.48287 313.3
[M]+ 811.50765 295.4
[M]- 811.50875 295.4
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

patents stripe