CID 6476568

Rifamycin b, n-propylamide

Structural Information

Molecular Formula
C42H56N2O13
SMILES
CCCNC(=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
InChI
InChI=1S/C42H56N2O13/c1-11-16-43-30(46)19-54-29-18-27-37(50)32-31(29)33-39(25(7)36(32)49)57-42(9,40(33)51)55-17-15-28(53-10)22(4)38(56-26(8)45)24(6)35(48)23(5)34(47)20(2)13-12-14-21(3)41(52)44-27/h12-15,17-18,20,22-24,28,34-35,38,47-50H,11,16,19H2,1-10H3,(H,43,46)(H,44,52)/b13-12+,17-15+,21-14-/t20-,22+,23+,24+,28-,34-,35+,38+,42-/m0/s1
InChIKey
DBZNHAMIJRBFRM-HDTWDKBASA-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-6,23-dioxo-27-[2-oxo-2-(propylamino)ethoxy]-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

796.37823 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.38551 272.7
[M+Na]+ 819.36745 278.3
[M-H]- 795.37095 269.3
[M+NH4]+ 814.41205 273.5
[M+K]+ 835.34139 264.9
[M+H-H2O]+ 779.37549 258.3
[M+HCOO]- 841.37643 274.7
[M+CH3COO]- 855.39208 277.3
[M+Na-2H]- 817.35290 277.8
[M]+ 796.37768 285.2
[M]- 796.37878 285.2
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.