CID 6438465

Rifamycin b trimethylhydrazide

Structural Information

Molecular Formula
C42H57N3O13
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)N(C)N(C)C)/C
InChI
InChI=1S/C42H57N3O13/c1-20-14-13-15-21(2)41(53)43-27-18-29(55-19-30(47)45(11)44(9)10)31-32(37(27)51)36(50)25(6)39-33(31)40(52)42(8,58-39)56-17-16-28(54-12)22(3)38(57-26(7)46)24(5)35(49)23(4)34(20)48/h13-18,20,22-24,28,34-35,38,48-51H,19H2,1-12H3,(H,43,53)/b14-13+,17-16+,21-15-/t20-,22+,23+,24+,28-,34-,35+,38+,42-/m0/s1
InChIKey
OSYTYZBALMLBRG-BDEMEZHASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[dimethylamino(methyl)amino]-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

811.38916 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.39644 274.5
[M+Na]+ 834.37838 279.6
[M-H]- 810.38188 272.3
[M+NH4]+ 829.42298 275.7
[M+K]+ 850.35232 266.1
[M+H-H2O]+ 794.38642 259.8
[M+HCOO]- 856.38736 276.8
[M+CH3COO]- 870.40301 279.3
[M+Na-2H]- 832.36383 282.5
[M]+ 811.38861 291.4
[M]- 811.38971 291.4
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

patents stripe