CID 6918589

Milataxel

Structural Information

Molecular Formula
C44H55NO16
SMILES
CCC(=O)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CO6)NC(=O)OC(C)(C)C)O)C)O)C)OC(=O)C
InChI
InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)/t26-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
InChIKey
XIVMHSNIQAICTR-UQYHODNASA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

520
Patents

853.3521 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.35938 277.1
[M+Na]+ 876.34132 277.7
[M+NH4]+ 871.38592 278.0
[M+K]+ 892.31526 280.5
[M-H]- 852.34482 276.2
[M+Na-2H]- 874.32677 284.3
[M]+ 853.35155 277.2
[M]- 853.35265 277.2
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