CID 135542226

Rifazine

Structural Information

Molecular Formula
C43H49N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=CC=CC=C4N3)C5=C6C(=C(C(=O)C5=C2O)C)O[C@@](C6=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
InChI
InChI=1S/C43H49N3O11/c1-19-13-12-14-20(2)42(53)46-34-33-32(44-26-15-10-11-16-27(26)45-33)29-30(38(34)51)37(50)24(6)40-31(29)41(52)43(8,57-40)55-18-17-28(54-9)21(3)39(56-25(7)47)23(5)36(49)22(4)35(19)48/h10-19,21-23,28,35-36,39,45,48-49,51H,1-9H3,(H,46,53)/b13-12+,18-17+,20-14-/t19-,21+,22+,23+,28-,35-,36+,39+,43-/m0/s1
InChIKey
IQALAMFMHJGLOG-NAKGLTHCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

783.33673 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.34401 266.9
[M+Na]+ 806.32595 275.5
[M-H]- 782.32945 262.9
[M+NH4]+ 801.37055 268.5
[M+K]+ 822.29989 257.4
[M+H-H2O]+ 766.33399 248.3
[M+HCOO]- 828.33493 269.8
[M+CH3COO]- 842.35058 272.9
[M+Na-2H]- 804.31140 274.6
[M]+ 783.33618 285.8
[M]- 783.33728 285.8
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