CID 3078928

Sodium 11-(2-(phenylsulfonyl)aminoethyl)thio-6,11-dihydrodibenzo(b,e)oxepin-2-carboxylate h2o

Structural Information

Molecular Formula
C23H21NO5S2
SMILES
C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21NO5S2/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)
InChIKey
WBPHAIFIMCCUJM-UHFFFAOYSA-N
Compound name
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

455.08612 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09340 205.4
[M+Na]+ 478.07534 215.2
[M+NH4]+ 473.11994 211.4
[M+K]+ 494.04928 206.6
[M-H]- 454.07884 209.8
[M+Na-2H]- 476.06079 210.2
[M]+ 455.08557 209.0
[M]- 455.08667 209.0
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