CID 512408

(1-isobutyl-5-oxo-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-9-yl) naphthalene-1-sulfonate

Structural Information

Molecular Formula
C25H24N2O4S2
SMILES
CC(C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OS(=O)(=O)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H24N2O4S2/c1-16(2)15-27-13-12-26-25(28)24-23(27)20-14-18(10-11-21(20)32-24)31-33(29,30)22-9-5-7-17-6-3-4-8-19(17)22/h3-11,14,16H,12-13,15H2,1-2H3,(H,26,28)
InChIKey
LNWVRVZKTFKOBT-UHFFFAOYSA-N
Compound name
[1-(2-methylpropyl)-5-oxo-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-9-yl] naphthalene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.11774 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12502 217.7
[M+Na]+ 503.10696 224.7
[M-H]- 479.11046 223.7
[M+NH4]+ 498.15156 227.0
[M+K]+ 519.08090 222.5
[M+H-H2O]+ 463.11500 212.1
[M+HCOO]- 525.11594 221.8
[M+CH3COO]- 539.13159 224.2
[M+Na-2H]- 501.09241 218.5
[M]+ 480.11719 220.2
[M]- 480.11829 220.2
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

No patent data available for this compound.