3-(4-cyclobutyl-1-piperazinyl)iminomethylrifamycin sv (C46H62N4O12)

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)C6CCC6)\C

InChI

InChI=1S/C46H62N4O12/c1-23-12-10-13-24(2)45(58)48-36-31(22-47-50-19-17-49(18-20-50)30-14-11-15-30)40(55)33-34(41(36)56)39(54)28(6)43-35(33)44(57)46(8,62-43)60-21-16-32(59-9)25(3)42(61-29(7)51)27(5)38(53)26(4)37(23)52/h10,12-13,16,21-23,25-27,30,32,37-38,42,52-56H,11,14-15,17-20H2,1-9H3,(H,48,58)/b12-10+,21-16+,24-13+,47-22+

InChIKey

YVMFFWRWROZJTP-KEGRAMFISA-N

Compound name

[(9E,19E,21E)-26-[(E)-(4-cyclobutylpiperazin-1-yl)iminomethyl]-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-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]+	863.443676	289.9
[M+Na]+	885.425618	294.9
[M-H]-	861.429124	283.4
[M+NH4]+	880.470223	289.4
[M+K]+	901.399558	280.7
[M+H-H2O]+	845.433660	273.8
[M+HCOO]-	907.434601	290.2
[M+CH3COO]-	921.450251	292.3
[M+Na-2H]-	883.411066	290.4
[M]+	862.43585142	299.7
[M]-	862.43694858	299.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.443676

289.9

[M+Na]+

885.425618

294.9

[M-H]-

861.429124

283.4

[M+NH4]+

880.470223

289.4

[M+K]+

901.399558

280.7

[M+H-H2O]+

845.433660

273.8

[M+HCOO]-

907.434601

290.2

[M+CH3COO]-

921.450251

292.3

[M+Na-2H]-

883.411066

290.4

[M]+

862.43585142

299.7

[M]-

862.43694858

299.7

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

3-(4-cyclobutyl-1-piperazinyl)iminomethylrifamycin sv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe