CID 83976

56998-45-9

Structural Information

Molecular Formula
C43H73ClN2O14S
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)Cl)C)O)(C)O
InChI
InChI=1S/C43H73ClN2O14S/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
MMVWPYXQRNHIJB-UHFFFAOYSA-N
Compound name
4-chloro-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

4
Patents

908.4471 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.45438 268.9
[M+Na]+ 931.43632 276.8
[M-H]- 907.43982 268.5
[M+NH4]+ 926.48092 271.4
[M+K]+ 947.41026 256.7
[M+H-H2O]+ 891.44436 254.8
[M+HCOO]- 953.44530 272.6
[M+CH3COO]- 967.46095 275.8
[M+Na-2H]- 929.42177 302.0
[M]+ 908.44655 284.4
[M]- 908.44765 284.4
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