PubChemLite - Rifamycin b dipropylethylhydrazide (C47H67N3O13)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)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/C47H67N3O13/c1-13-20-49(21-14-2)50(15-3)35(52)24-60-34-23-32-42(56)37-36(34)38-44(30(9)41(37)55)63-47(11,45(38)57)61-22-19-33(59-12)27(6)43(62-31(10)51)29(8)40(54)28(7)39(53)25(4)17-16-18-26(5)46(58)48-32/h16-19,22-23,25,27-29,33,39-40,43,53-56H,13-15,20-21,24H2,1-12H3,(H,48,58)/b17-16+,22-19+,26-18+

InChIKey

GMDQAEWPBLMRCC-XLWUJXPCSA-N

Compound name

[(9E,19E,21E)-27-[2-[(dipropylamino)-ethylamino]-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]+	882.47468	284.5
[M+Na]+	904.45662	289.7
[M-H]-	880.46012	282.4
[M+NH4]+	899.50122	285.7
[M+K]+	920.43056	275.7
[M+H-H2O]+	864.46466	269.5
[M+HCOO]-	926.46560	286.5
[M+CH3COO]-	940.48125	288.8
[M+Na-2H]-	902.44207	292.9
[M]+	881.46685	301.5
[M]-	881.46795	301.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

882.47468

284.5

[M+Na]+

904.45662

289.7

[M-H]-

880.46012

282.4

[M+NH4]+

899.50122

285.7

[M+K]+

920.43056

275.7

[M+H-H2O]+

864.46466

269.5

[M+HCOO]-

926.46560

286.5

[M+CH3COO]-

940.48125

288.8

[M+Na-2H]-

902.44207

292.9

[M]+

881.46685

301.5

[M]-

881.46795

301.5

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

Rifamycin b dipropylethylhydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe