CID 6438412

Rifamycin pr 14

Structural Information

Molecular Formula
C43H54N2O12
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)C5=C2C(=C(N5C)C)C(=O)C)O)/C
InChI
InChI=1S/C43H54N2O12/c1-18-14-13-15-19(2)42(53)44-33-30-28(25(8)46)24(7)45(11)34(30)29-31(38(33)51)37(50)23(6)40-32(29)41(52)43(10,57-40)55-17-16-27(54-12)20(3)39(56-26(9)47)22(5)36(49)21(4)35(18)48/h13-18,20-22,27,35-36,39,48-51H,1-12H3,(H,44,53)/b14-13+,17-16+,19-15-/t18-,20+,21+,22+,27-,35-,36+,39+,43-/m0/s1
InChIKey
MVODEXRQKZLCBL-OIURLYNQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28,29-nonamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.3677 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.37498 269.4
[M+Na]+ 813.35692 278.2
[M-H]- 789.36042 269.0
[M+NH4]+ 808.40152 272.1
[M+K]+ 829.33086 263.5
[M+H-H2O]+ 773.36496 252.1
[M+HCOO]- 835.36590 273.2
[M+CH3COO]- 849.38155 276.2
[M+Na-2H]- 811.34237 278.9
[M]+ 790.36715 287.1
[M]- 790.36825 287.1
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.