CID 6446195

Rifamycin b ethylpiperidinylamide

Structural Information

Molecular Formula
C46H63N3O13
SMILES
CCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N5CCCCC5
InChI
InChI=1S/C46H63N3O13/c1-11-49(48-19-13-12-14-20-48)34(51)23-59-33-22-31-41(55)36-35(33)37-43(29(7)40(36)54)62-46(9,44(37)56)60-21-18-32(58-10)26(4)42(61-30(8)50)28(6)39(53)27(5)38(52)24(2)16-15-17-25(3)45(57)47-31/h15-18,21-22,24,26-28,32,38-39,42,52-55H,11-14,19-20,23H2,1-10H3,(H,47,57)/b16-15+,21-18+,25-17+
InChIKey
OVOARIQXAMJJDS-FPKVEUFISA-N
Compound name
[(9E,19E,21E)-27-[2-[ethyl(piperidin-1-yl)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
1
Annotation Hits

0
References

0
Patents

865.4361 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.44338 285.9
[M+Na]+ 888.42532 290.7
[M-H]- 864.42882 281.5
[M+NH4]+ 883.46992 286.1
[M+K]+ 904.39926 276.4
[M+H-H2O]+ 848.43336 269.8
[M+HCOO]- 910.43430 287.0
[M+CH3COO]- 924.44995 289.3
[M+Na-2H]- 886.41077 289.5
[M]+ 865.43555 299.3
[M]- 865.43665 299.3
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.