CID 83977

N-(4-bromobenzenesulfonyl)erythromycylamine

Structural Information

Molecular Formula
C43H73BrN2O14S
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

compound 2d structure
1
Annotation Hits

0
References

3
Patents

952.3966 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.40388 294.1
[M+Na]+ 975.38582 292.9
[M+NH4]+ 970.43042 293.5
[M+K]+ 991.35976 296.1
[M-H]- 951.38932 287.8
[M+Na-2H]- 973.37127 311.5
[M]+ 952.39605 292.3
[M]- 952.39715 292.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe