PubChemLite - Rifamycin, 3-(((phenylacetyl)hydrazono)methyl)- (C46H55N3O13)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)CC5=CC=CC=C5)\C

InChI

InChI=1S/C46H55N3O13/c1-22-14-13-15-23(2)45(58)48-36-30(21-47-49-32(51)20-29-16-11-10-12-17-29)40(55)33-34(41(36)56)39(54)27(6)43-35(33)44(57)46(8,62-43)60-19-18-31(59-9)24(3)42(61-28(7)50)26(5)38(53)25(4)37(22)52/h10-19,21-22,24-26,31,37-38,42,52-56H,20H2,1-9H3,(H,48,58)(H,49,51)/b14-13+,19-18+,23-15+,47-21+

InChIKey

LVFKIDKGHGTMQB-JYZFURLOSA-N

Compound name

[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	858.38078	278.9
[M+Na]+	880.36272	285.3
[M-H]-	856.36622	276.3
[M+NH4]+	875.40732	280.4
[M+K]+	896.33666	272.2
[M+H-H2O]+	840.37076	263.6
[M+HCOO]-	902.37170	281.3
[M+CH3COO]-	916.38735	283.7
[M+Na-2H]-	878.34817	286.1
[M]+	857.37295	296.1
[M]-	857.37405	296.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.38078

278.9

[M+Na]+

880.36272

285.3

[M-H]-

856.36622

276.3

[M+NH4]+

875.40732

280.4

[M+K]+

896.33666

272.2

[M+H-H2O]+

840.37076

263.6

[M+HCOO]-

902.37170

281.3

[M+CH3COO]-

916.38735

283.7

[M+Na-2H]-

878.34817

286.1

[M]+

857.37295

296.1

[M]-

857.37405

296.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rifamycin, 3-(((phenylacetyl)hydrazono)methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe