CID 6450943

Rifamycin b, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C40H52N4O13S
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)NNC(=S)N)/C
InChI
InChI=1S/C40H52N4O13S/c1-17-11-10-12-18(2)38(52)42-24-15-26(54-16-27(46)43-44-39(41)58)28-29(34(24)50)33(49)22(6)36-30(28)37(51)40(8,57-36)55-14-13-25(53-9)19(3)35(56-23(7)45)21(5)32(48)20(4)31(17)47/h10-15,17,19-21,25,31-32,35,47-50H,16H2,1-9H3,(H,42,52)(H,43,46)(H3,41,44,58)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,40-/m0/s1
InChIKey
TVPLUWKHMXXREU-GPYNDNHYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(2-carbamothioylhydrazinyl)-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

828.32513 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.33241 263.4
[M+Na]+ 851.31435 269.5
[M-H]- 827.31785 260.6
[M+NH4]+ 846.35895 265.1
[M+K]+ 867.28829 258.2
[M+H-H2O]+ 811.32239 249.6
[M+HCOO]- 873.32333 266.3
[M+CH3COO]- 887.33898 269.0
[M+Na-2H]- 849.29980 273.3
[M]+ 828.32458 282.7
[M]- 828.32568 282.7
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.