PubChemLite - N-(4-bromobenzenesulfonyl)erythromycylamine (C43H73BrN2O14S)

Structural Information

Molecular Formula

SMILES

CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)NS(=O)(=O)C4=CC=C(C=C4)Br)C)O)(C)O

InChI

InChI=1S/C43H73BrN2O14S/c1-14-31-43(10,52)36(48)24(4)33(45-61(53,54)29-17-15-28(44)16-18-29)22(2)20-41(8,51)38(60-40-34(47)30(46(11)12)19-23(3)56-40)25(5)35(26(6)39(50)58-31)59-32-21-42(9,55-13)37(49)27(7)57-32/h15-18,22-27,30-38,40,45,47-49,51-52H,14,19-21H2,1-13H3

InChIKey

YLHRPRHVBKHNDZ-UHFFFAOYSA-N

Compound name

4-bromo-N-[10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]benzenesulfonamide

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]+	953.40388	288.2
[M+Na]+	975.38582	295.1
[M-H]-	951.38932	287.4
[M+NH4]+	970.43042	290.1
[M+K]+	991.35976	276.1
[M+H-H2O]+	935.39386	274.2
[M+HCOO]-	997.39480	290.9
[M+CH3COO]-	1011.4105	293.5
[M+Na-2H]-	973.37127	317.4
[M]+	952.39605	301.6
[M]-	952.39715	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.40388

288.2

[M+Na]+

975.38582

295.1

[M-H]-

951.38932

287.4

[M+NH4]+

970.43042

290.1

[M+K]+

991.35976

276.1

[M+H-H2O]+

935.39386

274.2

[M+HCOO]-

997.39480

290.9

[M+CH3COO]-

1011.4105

293.5

[M+Na-2H]-

973.37127

317.4

[M]+

952.39605

301.6

[M]-

952.39715

301.6

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

N-(4-bromobenzenesulfonyl)erythromycylamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe