CID 88117

Brn 1677017

Structural Information

Molecular Formula
C45H78N2O14S
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)CC)C)O)(C)O
InChI
InChI=1S/C45H78N2O14S/c1-15-30-17-19-31(20-18-30)62(54,55)46-35-24(3)22-43(9,52)40(61-42-36(48)32(47(12)13)21-25(4)57-42)27(6)37(60-34-23-44(10,56-14)39(50)29(8)58-34)28(7)41(51)59-33(16-2)45(11,53)38(49)26(35)5/h17-20,24-29,32-40,42,46,48-50,52-53H,15-16,21-23H2,1-14H3/t24-,25+,26+,27+,28-,29+,32-,33-,34+,35+,36+,37+,38-,39+,40-,42-,43-,44-,45-/m1/s1
InChIKey
LOIZERZUEURYQD-KKAQZSMFSA-N
Compound name
N-[(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]-4-ethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

902.5174 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.52468 284.7
[M+Na]+ 925.50662 292.3
[M-H]- 901.51012 284.1
[M+NH4]+ 920.55122 287.0
[M+K]+ 941.48056 271.9
[M+H-H2O]+ 885.51466 270.0
[M+HCOO]- 947.51560 287.9
[M+CH3COO]- 961.53125 290.7
[M+Na-2H]- 923.49207 316.6
[M]+ 902.51685 300.3
[M]- 902.51795 300.3
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