CID 6476623

[[(e)-(2-chloro-6-fluoro-phenyl)methyleneamino]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C44H50ClFN2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N=CC5=C(C=CC=C5Cl)F)O)O)/C
InChI
InChI=1S/C44H50ClFN2O12/c1-19-12-10-13-20(2)43(56)48-34-33(47-18-26-27(45)14-11-15-28(26)46)38(53)30-31(39(34)54)37(52)24(6)41-32(30)42(55)44(8,60-41)58-17-16-29(57-9)21(3)40(59-25(7)49)23(5)36(51)22(4)35(19)50/h10-19,21-23,29,35-36,40,50-54H,1-9H3,(H,48,56)/b12-10+,17-16+,20-13-,47-18?/t19-,21+,22+,23+,29-,35-,36+,40+,44-/m0/s1
InChIKey
YLASHWMFKKOOGF-BMRNDDQESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(2-chloro-6-fluorophenyl)methylideneamino]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.30365 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.31093 270.0
[M+Na]+ 875.29287 277.8
[M-H]- 851.29637 267.7
[M+NH4]+ 870.33747 271.9
[M+K]+ 891.26681 263.2
[M+H-H2O]+ 835.30091 256.2
[M+HCOO]- 897.30185 273.1
[M+CH3COO]- 911.31750 275.7
[M+Na-2H]- 873.27832 276.9
[M]+ 852.30310 286.0
[M]- 852.30420 286.0
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.