CID 6444778

Rifamycin di-tert-butylamide

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(C(C)(C)C)C(C)(C)C)\C
InChI
InChI=1S/C47H66N2O13/c1-23-17-16-18-24(2)44(57)48-30-21-32(59-22-33(51)49(45(8,9)10)46(11,12)13)34-35(40(30)55)39(54)28(6)42-36(34)43(56)47(14,62-42)60-20-19-31(58-15)25(3)41(61-29(7)50)27(5)38(53)26(4)37(23)52/h16-21,23,25-27,31,37-38,41,52-55H,22H2,1-15H3,(H,48,57)/b17-16+,20-19+,24-18+
InChIKey
JQBJIECUGLNWDU-FOIQVEDFSA-N
Compound name
[(9E,19E,21E)-27-[2-(ditert-butylamino)-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

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 288.1
[M+Na]+ 889.44572 294.5
[M-H]- 865.44922 286.3
[M+NH4]+ 884.49032 289.4
[M+K]+ 905.41966 278.4
[M+H-H2O]+ 849.45376 272.8
[M+HCOO]- 911.45470 290.2
[M+CH3COO]- 925.47035 292.5
[M+Na-2H]- 887.43117 293.5
[M]+ 866.45595 302.8
[M]- 866.45705 302.8
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.