CID 3078929

123226-93-7

Structural Information

Molecular Formula
C23H22N2O5S
SMILES
C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)NCCNS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H22N2O5S/c26-23(27)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)24-12-13-25-31(28,29)18-7-2-1-3-8-18/h1-11,14,22,24-25H,12-13,15H2,(H,26,27)
InChIKey
XCERSDSRUXAURT-UHFFFAOYSA-N
Compound name
11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

438.12494 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13222 202.0
[M+Na]+ 461.11416 205.4
[M-H]- 437.11766 209.8
[M+NH4]+ 456.15876 210.0
[M+K]+ 477.08810 207.3
[M+H-H2O]+ 421.12220 195.2
[M+HCOO]- 483.12314 214.6
[M+CH3COO]- 497.13879 209.4
[M+Na-2H]- 459.09961 207.9
[M]+ 438.12439 201.8
[M]- 438.12549 201.8
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