Rifamycin, 3-[[(4-methyl-1-piperazinyl)oxidoimino]methyl]- (C43H58N4O13)

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+](\N5CCN(CC5)C)/[O-])\C

InChI

InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,44,55)/b12-11-,19-14-,22-13-,47-20+

InChIKey

PADXLTATLMUKBQ-KWMFLLDMSA-N

Compound name

1-[(9Z,19Z,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-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-26-yl]-N-(4-methylpiperazin-1-yl)methanimine oxide

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]+	839.407276	275.9
[M+Na]+	861.389218	281.4
[M-H]-	837.392724	271.0
[M+NH4]+	856.433823	276.9
[M+K]+	877.363158	267.4
[M+H-H2O]+	821.397260	262.0
[M+HCOO]-	883.398201	277.9
[M+CH3COO]-	897.413851	280.4
[M+Na-2H]-	859.374666	283.5
[M]+	838.39945142	296.6
[M]-	838.40054858	296.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.407276

275.9

[M+Na]+

861.389218

281.4

[M-H]-

837.392724

271.0

[M+NH4]+

856.433823

276.9

[M+K]+

877.363158

267.4

[M+H-H2O]+

821.397260

262.0

[M+HCOO]-

883.398201

277.9

[M+CH3COO]-

897.413851

280.4

[M+Na-2H]-

859.374666

283.5

[M]+

838.39945142

296.6

[M]-

838.40054858

296.6

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

Rifamycin, 3-[[(4-methyl-1-piperazinyl)oxidoimino]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe