CID 6444605

Rifamycin p-iodophenylamide

Structural Information

Molecular Formula
C45H53IN2O13
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)NC5=CC=C(C=C5)I)\C
InChI
InChI=1S/C45H53IN2O13/c1-21-11-10-12-22(2)44(56)48-30-19-32(58-20-33(50)47-29-15-13-28(46)14-16-29)34-35(40(30)54)39(53)26(6)42-36(34)43(55)45(8,61-42)59-18-17-31(57-9)23(3)41(60-27(7)49)25(5)38(52)24(4)37(21)51/h10-19,21,23-25,31,37-38,41,51-54H,20H2,1-9H3,(H,47,50)(H,48,56)/b11-10+,18-17+,22-12+
InChIKey
BHDJFLBHWKKNQU-BMJISELNSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-27-[2-(4-iodoanilino)-2-oxoethoxy]-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

956.2592 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.26648 287.1
[M+Na]+ 979.24842 293.3
[M-H]- 955.25192 284.7
[M+NH4]+ 974.29302 288.3
[M+K]+ 995.22236 279.7
[M+H-H2O]+ 939.25646 272.5
[M+HCOO]- 1001.2574 289.1
[M+CH3COO]- 1015.2731 291.3
[M+Na-2H]- 977.23387 292.0
[M]+ 956.25865 301.2
[M]- 956.25975 301.2
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.