CID 88115

Brn 1677362

Structural Information

Molecular Formula
C46H79N3O15S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)NS(=O)(=O)C4=CC=C(C=C4)NC(=O)CC)C)O)(C)O
InChI
InChI=1S/C46H79N3O15S/c1-15-33-46(11,56)39(52)26(5)36(48-65(57,58)31-19-17-30(18-20-31)47-34(50)16-2)24(3)22-44(9,55)41(64-43-37(51)32(49(12)13)21-25(4)60-43)27(6)38(28(7)42(54)62-33)63-35-23-45(10,59-14)40(53)29(8)61-35/h17-20,24-29,32-33,35-41,43,48,51-53,55-56H,15-16,21-23H2,1-14H3,(H,47,50)/t24-,25+,26+,27+,28-,29+,32-,33-,35+,36+,37+,38+,39-,40+,41-,43-,44-,45-,46-/m1/s1
InChIKey
HUCNCPGRSHTEDZ-QWYMZUGOSA-N
Compound name
N-[4-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-10-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]sulfamoyl]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

945.5232 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.53048 294.4
[M+Na]+ 968.51242 300.9
[M-H]- 944.51592 294.6
[M+NH4]+ 963.55702 296.6
[M+K]+ 984.48636 281.8
[M+H-H2O]+ 928.52046 279.1
[M+HCOO]- 990.52140 297.2
[M+CH3COO]- 1004.5371 299.8
[M+Na-2H]- 966.49787 328.4
[M]+ 945.52265 311.7
[M]- 945.52375 311.7
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