PubChemLite - Ns00117834 (C28H33BrN2O9S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	653.11628	234.7
[M+Na]+	675.09822	239.9
[M-H]-	651.10172	242.7
[M+NH4]+	670.14282	237.7
[M+K]+	691.07216	231.8
[M+H-H2O]+	635.10626	232.0
[M+HCOO]-	697.10720	239.1
[M+CH3COO]-	711.12285	261.0
[M+Na-2H]-	673.08367	229.4
[M]+	652.10845	260.8
[M]-	652.10955	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.11628

234.7

[M+Na]+

675.09822

239.9

[M-H]-

651.10172

242.7

[M+NH4]+

670.14282

237.7

[M+K]+

691.07216

231.8

[M+H-H2O]+

635.10626

232.0

[M+HCOO]-

697.10720

239.1

[M+CH3COO]-

711.12285

261.0

[M+Na-2H]-

673.08367

229.4

[M]+

652.10845

260.8

[M]-

652.10955

260.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe