CID 135554525

Rifamycin af/01

Structural Information

Molecular Formula
C46H56N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=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)O)/C=N/OCCC5=CC=CC=C5)\C
InChI
InChI=1S/C46H56N2O13/c1-23-14-13-15-24(2)45(56)48-36-31(22-47-59-21-18-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,61-43)58-20-19-32(57-9)25(3)42(60-29(7)49)27(5)38(51)26(4)37(23)50/h10-17,19-20,22-23,25-27,32,37-38,42,50-54H,18,21H2,1-9H3,(H,48,56)/b14-13+,20-19+,24-15+,47-22+
InChIKey
AMCURELWXGBLHX-WSYFCSSVSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-2-phenylethoxyiminomethyl]-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

844.37823 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.38551 280.3
[M+Na]+ 867.36745 287.2
[M-H]- 843.37095 277.4
[M+NH4]+ 862.41205 281.7
[M+K]+ 883.34139 273.1
[M+H-H2O]+ 827.37549 265.4
[M+HCOO]- 889.37643 282.6
[M+CH3COO]- 903.39208 285.0
[M+Na-2H]- 865.35290 285.2
[M]+ 844.37768 295.1
[M]- 844.37878 295.1
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.