CID 6444776

Rifamycin b benzylmethylamide

Structural Information

Molecular Formula
C47H58N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(C)CC5=CC=CC=C5)\C
InChI
InChI=1S/C47H58N2O13/c1-24-15-14-16-25(2)46(57)48-32-21-34(59-23-35(51)49(9)22-31-17-12-11-13-18-31)36-37(42(32)55)41(54)29(6)44-38(36)45(56)47(8,62-44)60-20-19-33(58-10)26(3)43(61-30(7)50)28(5)40(53)27(4)39(24)52/h11-21,24,26-28,33,39-40,43,52-55H,22-23H2,1-10H3,(H,48,57)/b15-14+,20-19+,25-16+
InChIKey
JLCGPZBPSYKAEB-JBNXLGISSA-N
Compound name
[(9E,19E,21E)-27-[2-[benzyl(methyl)amino]-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
2
Annotation Hits

0
References

0
Patents

858.39386 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.40114 281.9
[M+Na]+ 881.38308 288.4
[M-H]- 857.38658 280.2
[M+NH4]+ 876.42768 283.5
[M+K]+ 897.35702 273.8
[M+H-H2O]+ 841.39112 266.3
[M+HCOO]- 903.39206 284.4
[M+CH3COO]- 917.40771 286.8
[M+Na-2H]- 879.36853 287.9
[M]+ 858.39331 299.7
[M]- 858.39441 299.7
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.