CID 6476571

Rifamycin b, n-(1-methylhexyl)amide

Structural Information

Molecular Formula
C46H64N2O13
SMILES
CCCCCC(C)NC(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C46H64N2O13/c1-12-13-14-18-25(4)47-34(50)22-58-33-21-31-41(54)36-35(33)37-43(29(8)40(36)53)61-46(10,44(37)55)59-20-19-32(57-11)26(5)42(60-30(9)49)28(7)39(52)27(6)38(51)23(2)16-15-17-24(3)45(56)48-31/h15-17,19-21,23,25-28,32,38-39,42,51-54H,12-14,18,22H2,1-11H3,(H,47,50)(H,48,56)/b16-15+,20-19+,24-17-/t23-,25?,26+,27+,28+,32-,38-,39+,42+,46-/m0/s1
InChIKey
PDOFDSOTJRGJIU-QEWHMTIBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(heptan-2-ylamino)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-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(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.44086 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.44814 280.4
[M+Na]+ 875.43008 285.9
[M-H]- 851.43358 277.6
[M+NH4]+ 870.47468 281.3
[M+K]+ 891.40402 271.9
[M+H-H2O]+ 835.43812 265.6
[M+HCOO]- 897.43906 282.3
[M+CH3COO]- 911.45471 284.7
[M+Na-2H]- 873.41553 286.5
[M]+ 852.44031 294.6
[M]- 852.44141 294.6
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.