CID 6476424

25-da-rifamycin b diethylamide

Structural Information

Molecular Formula
C41H56N2O12
SMILES
CCN(CC)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)O)C)O)C)O)C)/C)O
InChI
InChI=1S/C41H56N2O12/c1-11-43(12-2)29(44)19-53-28-18-26-37(49)31-30(28)32-38(25(8)36(31)48)55-41(9,39(32)50)54-17-16-27(52-10)22(5)34(46)24(7)35(47)23(6)33(45)20(3)14-13-15-21(4)40(51)42-26/h13-18,20,22-24,27,33-35,45-49H,11-12,19H2,1-10H3,(H,42,51)/b14-13+,17-16+,21-15-/t20-,22+,23+,24-,27-,33-,34+,35+,41-/m0/s1
InChIKey
BYGXEZLGHPZCPM-VGIYTOLQSA-N
Compound name
N,N-diethyl-2-[[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,29-pentahydroxy-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-27-yl]oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.3833 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39058 271.1
[M+Na]+ 791.37252 276.9
[M-H]- 767.37602 267.7
[M+NH4]+ 786.41712 272.0
[M+K]+ 807.34646 263.6
[M+H-H2O]+ 751.38056 256.7
[M+HCOO]- 813.38150 273.2
[M+CH3COO]- 827.39715 275.9
[M+Na-2H]- 789.35797 276.3
[M]+ 768.38275 284.3
[M]- 768.38385 284.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.