CID 6476576

Rifamycin b, n-(1-hydroxyethyl)amide

Structural Information

Molecular Formula
C41H54N2O14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NC(C)O)/C
InChI
InChI=1S/C41H54N2O14/c1-18-12-11-13-19(2)40(52)43-26-16-28(54-17-29(46)42-24(7)44)30-31(36(26)50)35(49)23(6)38-32(30)39(51)41(9,57-38)55-15-14-27(53-10)20(3)37(56-25(8)45)22(5)34(48)21(4)33(18)47/h11-16,18,20-22,24,27,33-34,37,44,47-50H,17H2,1-10H3,(H,42,46)(H,43,52)/b12-11+,15-14+,19-13-/t18-,20+,21+,22+,24?,27-,33-,34+,37+,41-/m0/s1
InChIKey
FJMDLLSUFOMACZ-TXPXFUIQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-27-[2-(1-hydroxyethylamino)-2-oxoethoxy]-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

798.3575 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.36478 270.1
[M+Na]+ 821.34672 275.3
[M-H]- 797.35022 267.0
[M+NH4]+ 816.39132 270.9
[M+K]+ 837.32066 262.3
[M+H-H2O]+ 781.35476 255.6
[M+HCOO]- 843.35570 272.1
[M+CH3COO]- 857.37135 274.8
[M+Na-2H]- 819.33217 275.8
[M]+ 798.35695 283.4
[M]- 798.35805 283.4
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.