PubChemLite - Pradimicin a butylamide (C44H53N3O17)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C(C)NC(=O)C1=C(C2=C(C=C1C)C(C(C3=CC4=C(C(=C32)O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O

InChI

InChI=1S/C44H53N3O17/c1-7-8-9-46-41(58)16(3)47-42(59)25-15(2)10-22-28(35(25)54)27-20(13-21-29(36(27)55)32(51)19-11-18(60-6)12-23(48)26(19)31(21)50)33(52)39(22)63-44-38(57)40(30(45-5)17(4)62-44)64-43-37(56)34(53)24(49)14-61-43/h10-13,16-17,24,30,33-34,37-40,43-45,48-49,52-57H,7-9,14H2,1-6H3,(H,46,58)(H,47,59)

InChIKey

CHRWHHYWUUDVEP-UHFFFAOYSA-N

Compound name

N-[1-(butylamino)-1-oxopropan-2-yl]-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide

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]+	896.34478	294.7
[M+Na]+	918.32672	297.8
[M-H]-	894.33022	293.6
[M+NH4]+	913.37132	297.0
[M+K]+	934.30066	293.8
[M+H-H2O]+	878.33476	286.3
[M+HCOO]-	940.33570	297.6
[M+CH3COO]-	954.35135	300.1
[M+Na-2H]-	916.31217	325.0
[M]+	895.33695	314.8
[M]-	895.33805	314.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.34478

294.7

[M+Na]+

918.32672

297.8

[M-H]-

894.33022

293.6

[M+NH4]+

913.37132

297.0

[M+K]+

934.30066

293.8

[M+H-H2O]+

878.33476

286.3

[M+HCOO]-

940.33570

297.6

[M+CH3COO]-

954.35135

300.1

[M+Na-2H]-

916.31217

325.0

[M]+

895.33695

314.8

[M]-

895.33805

314.8

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

Pradimicin a butylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe