CID 6444750

Rifamycin b diisobutylamide

Structural Information

Molecular Formula
C47H66N2O13
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(CC(C)C)CC(C)C)\C
InChI
InChI=1S/C47H66N2O13/c1-23(2)20-49(21-24(3)4)35(51)22-59-34-19-32-42(55)37-36(34)38-44(30(10)41(37)54)62-47(12,45(38)56)60-18-17-33(58-13)27(7)43(61-31(11)50)29(9)40(53)28(8)39(52)25(5)15-14-16-26(6)46(57)48-32/h14-19,23-25,27-29,33,39-40,43,52-55H,20-22H2,1-13H3,(H,48,57)/b15-14+,18-17+,26-16+
InChIKey
MKESTUWPTLCKOK-LPXJNVAJSA-N
Compound name
[(9E,19E,21E)-27-[2-[bis(2-methylpropyl)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

866.4565 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 290.1
[M+Na]+ 889.44572 296.0
[M+NH4]+ 884.49032 293.3
[M+K]+ 905.41966 299.2
[M-H]- 865.44922 290.6
[M+Na-2H]- 887.43117 297.6
[M]+ 866.45595 292.2
[M]- 866.45705 292.2
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.