CID 6450945

Rifamycin b, 2-(4-pyridylcarbonyl)hydrazide

Structural Information

Molecular Formula
C45H54N4O14
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(=O)C5=CC=NC=C5)/C
InChI
InChI=1S/C45H54N4O14/c1-21-11-10-12-22(2)43(57)47-29-19-31(60-20-32(51)48-49-44(58)28-13-16-46-17-14-28)33-34(39(29)55)38(54)26(6)41-35(33)42(56)45(8,63-41)61-18-15-30(59-9)23(3)40(62-27(7)50)25(5)37(53)24(4)36(21)52/h10-19,21,23-25,30,36-37,40,52-55H,20H2,1-9H3,(H,47,57)(H,48,51)(H,49,58)/b11-10+,18-15+,22-12-/t21-,23+,24+,25+,30-,36-,37+,40+,45-/m0/s1
InChIKey
OVBXLKIHYZMRFE-XDJIUYAWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethoxy]-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

874.36365 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.37093 276.5
[M+Na]+ 897.35287 282.1
[M-H]- 873.35637 272.9
[M+NH4]+ 892.39747 277.4
[M+K]+ 913.32681 268.3
[M+H-H2O]+ 857.36091 260.5
[M+HCOO]- 919.36185 278.3
[M+CH3COO]- 933.37750 280.8
[M+Na-2H]- 895.33832 281.9
[M]+ 874.36310 293.2
[M]- 874.36420 293.2
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.