CID 6476357

Rifamycin b, n-(4-morpholinyl)-n-propyl-amide

Structural Information

Molecular Formula
C46H63N3O14
SMILES
CCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N5CCOCC5
InChI
InChI=1S/C46H63N3O14/c1-11-16-49(48-17-20-59-21-18-48)34(51)23-60-33-22-31-41(55)36-35(33)37-43(29(7)40(36)54)63-46(9,44(37)56)61-19-15-32(58-10)26(4)42(62-30(8)50)28(6)39(53)27(5)38(52)24(2)13-12-14-25(3)45(57)47-31/h12-15,19,22,24,26-28,32,38-39,42,52-55H,11,16-18,20-21,23H2,1-10H3,(H,47,57)/b13-12+,19-15+,25-14-/t24-,26+,27+,28+,32-,38-,39+,42+,46-/m0/s1
InChIKey
AJZMJHJQCUVMDD-ICOKSPHRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[morpholin-4-yl(propyl)amino]-2-oxoethoxy]-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

881.431 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.43828 275.7
[M+Na]+ 904.42022 280.0
[M-H]- 880.42372 271.4
[M+NH4]+ 899.46482 276.0
[M+K]+ 920.39416 266.9
[M+H-H2O]+ 864.42826 261.8
[M+HCOO]- 926.42920 277.1
[M+CH3COO]- 940.44485 279.6
[M+Na-2H]- 902.40567 281.2
[M]+ 881.43045 289.2
[M]- 881.43155 289.2
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.