CID 154700125

Ns00117834

Structural Information

Molecular Formula
C28H33BrN2O9S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Br)C)CSC4=CC=CC=C4
InChI
InChI=1S/C28H33BrN2O9S/c1-5-38-27(37)20-18(13-41-14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)39-28-23(34)21(32)22(33)25(40-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?/m0/s1
InChIKey
YWNDZUQXXCRSIJ-ZIWOYPDPSA-N
Compound name
(2S,3S,4S,5R)-6-[6-bromo-4-[(dimethylamino)methyl]-3-ethoxycarbonyl-1-methyl-2-(phenylsulfanylmethyl)indol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.109 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.11628 235.5
[M+Na]+ 675.09822 234.9
[M+NH4]+ 670.14282 234.3
[M+K]+ 691.07216 238.2
[M-H]- 651.10172 236.4
[M+Na-2H]- 673.08367 232.4
[M]+ 652.10845 234.5
[M]- 652.10955 234.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.