CID 6444775

Rifamycin dibenzylamide

Structural Information

Molecular Formula
C53H62N2O13
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(CC5=CC=CC=C5)CC6=CC=CC=C6)\C
InChI
InChI=1S/C53H62N2O13/c1-29-17-16-18-30(2)52(63)54-38-25-40(65-28-41(57)55(26-36-19-12-10-13-20-36)27-37-21-14-11-15-22-37)42-43(48(38)61)47(60)34(6)50-44(42)51(62)53(8,68-50)66-24-23-39(64-9)31(3)49(67-35(7)56)33(5)46(59)32(4)45(29)58/h10-25,29,31-33,39,45-46,49,58-61H,26-28H2,1-9H3,(H,54,63)/b17-16+,24-23+,30-18+
InChIKey
OGKYAZDTDGHIGP-LCRRIYBESA-N
Compound name
[(9E,19E,21E)-27-[2-(dibenzylamino)-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

934.4252 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.43248 290.8
[M+Na]+ 957.41442 298.4
[M-H]- 933.41792 290.1
[M+NH4]+ 952.45902 293.0
[M+K]+ 973.38836 283.1
[M+H-H2O]+ 917.42246 274.3
[M+HCOO]- 979.42340 293.7
[M+CH3COO]- 993.43905 295.8
[M+Na-2H]- 955.39987 297.2
[M]+ 934.42465 312.0
[M]- 934.42575 312.0
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.