CID 16118894

L742791

Structural Information

Molecular Formula
C23H25IN2O5S
SMILES
C1=CC(=CC=C1CCNC[C@@H](COC2=CC=C(C=C2)O)O)NS(=O)(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C23H25IN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
InChIKey
ZNTDIRUBXSTBGJ-NRFANRHFSA-N
Compound name
N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]-4-iodobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

203
Patents

568.0529 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.06018 228.4
[M+Na]+ 591.04212 224.2
[M-H]- 567.04562 226.7
[M+NH4]+ 586.08672 229.7
[M+K]+ 607.01606 224.3
[M+H-H2O]+ 551.05016 214.3
[M+HCOO]- 613.05110 237.8
[M+CH3COO]- 627.06675 236.2
[M+Na-2H]- 589.02757 217.6
[M]+ 568.05235 227.1
[M]- 568.05345 227.1
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

patents stripe