CID 6446191

Rifamycin b dimethylmorpholide

Structural Information

Molecular Formula
C45H60N2O14
SMILES
CC1COCC(N1C(=O)COC2=C3C4=C(C(=C2)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)C
InChI
InChI=1S/C45H60N2O14/c1-21-13-12-14-22(2)44(55)46-30-17-32(58-20-33(49)47-23(3)18-57-19-24(47)4)34-35(40(30)53)39(52)28(8)42-36(34)43(54)45(10,61-42)59-16-15-31(56-11)25(5)41(60-29(9)48)27(7)38(51)26(6)37(21)50/h12-17,21,23-27,31,37-38,41,50-53H,18-20H2,1-11H3,(H,46,55)/b13-12+,16-15+,22-14+
InChIKey
VNGGREZXMCUAKI-KHLUFOHVSA-N
Compound name
[(9E,19E,21E)-27-[2-(3,5-dimethylmorpholin-4-yl)-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

852.4045 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.41178 273.5
[M+Na]+ 875.39372 278.6
[M-H]- 851.39722 269.1
[M+NH4]+ 870.43832 273.9
[M+K]+ 891.36766 264.4
[M+H-H2O]+ 835.40176 260.7
[M+HCOO]- 897.40270 275.1
[M+CH3COO]- 911.41835 277.7
[M+Na-2H]- 873.37917 277.4
[M]+ 852.40395 285.1
[M]- 852.40505 285.1
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.