PubChemLite - Rifamycin b triethylhydrazide (C45H63N3O13)

Structural Information

Molecular Formula

SMILES

CCN(CC)N(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O

InChI

InChI=1S/C45H63N3O13/c1-13-47(14-2)48(15-3)33(50)22-58-32-21-30-40(54)35-34(32)36-42(28(9)39(35)53)61-45(11,43(36)55)59-20-19-31(57-12)25(6)41(60-29(10)49)27(8)38(52)26(7)37(51)23(4)17-16-18-24(5)44(56)46-30/h16-21,23,25-27,31,37-38,41,51-54H,13-15,22H2,1-12H3,(H,46,56)/b17-16+,20-19+,24-18+

InChIKey

UZXNOLAAKYOPFA-FOIQVEDFSA-N

Compound name

[(9E,19E,21E)-27-[2-[diethylamino(ethyl)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

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]+	854.44338	280.5
[M+Na]+	876.42532	285.7
[M-H]-	852.42882	278.4
[M+NH4]+	871.46992	281.7
[M+K]+	892.39926	271.9
[M+H-H2O]+	836.43336	265.6
[M+HCOO]-	898.43430	282.6
[M+CH3COO]-	912.44995	285.0
[M+Na-2H]-	874.41077	288.7
[M]+	853.43555	297.5
[M]-	853.43665	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

854.44338

280.5

[M+Na]+

876.42532

285.7

[M-H]-

852.42882

278.4

[M+NH4]+

871.46992

281.7

[M+K]+

892.39926

271.9

[M+H-H2O]+

836.43336

265.6

[M+HCOO]-

898.43430

282.6

[M+CH3COO]-

912.44995

285.0

[M+Na-2H]-

874.41077

288.7

[M]+

853.43555

297.5

[M]-

853.43665

297.5

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

Rifamycin b triethylhydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe