CID 6445655

Rifamycin b ethylamide

Structural Information

Molecular Formula
C41H54N2O13
SMILES
CCNC(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C41H54N2O13/c1-11-42-29(45)18-53-28-17-26-36(49)31-30(28)32-38(24(7)35(31)48)56-41(9,39(32)50)54-16-15-27(52-10)21(4)37(55-25(8)44)23(6)34(47)22(5)33(46)19(2)13-12-14-20(3)40(51)43-26/h12-17,19,21-23,27,33-34,37,46-49H,11,18H2,1-10H3,(H,42,45)(H,43,51)/b13-12+,16-15+,20-14+
InChIKey
UDCVVHBNXAUZCQ-VATGUWRCSA-N
Compound name
[(9E,19E,21E)-27-[2-(ethylamino)-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

782.3626 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 270.7
[M+Na]+ 805.35182 276.2
[M-H]- 781.35532 267.2
[M+NH4]+ 800.39642 271.5
[M+K]+ 821.32576 263.0
[M+H-H2O]+ 765.35986 256.4
[M+HCOO]- 827.36080 272.7
[M+CH3COO]- 841.37645 275.4
[M+Na-2H]- 803.33727 275.7
[M]+ 782.36205 283.2
[M]- 782.36315 283.2
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.