CID 3013780

Bdbm4429

Structural Information

Molecular Formula
C38H46N2O4S
SMILES
CCCCC1=CC=C(C=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=C(C=C5)CCCC)O)O
InChI
InChI=1S/C38H46N2O4S/c1-3-5-11-29-17-21-31(22-18-29)35-15-9-7-13-33(35)25-39-27-37(41)38(42)28-40(45(39,43)44)26-34-14-8-10-16-36(34)32-23-19-30(20-24-32)12-6-4-2/h7-10,13-24,37-38,41-42H,3-6,11-12,25-28H2,1-2H3/t37-,38-/m0/s1
InChIKey
KNGZKDOROKBQAH-UWXQCODUSA-N
Compound name
(4S,5S)-2,7-bis[[2-(4-butylphenyl)phenyl]methyl]-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.3178 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.32508 261.2
[M+Na]+ 649.30702 263.1
[M-H]- 625.31052 270.2
[M+NH4]+ 644.35162 260.1
[M+K]+ 665.28096 259.9
[M+H-H2O]+ 609.31506 247.7
[M+HCOO]- 671.31600 266.9
[M+CH3COO]- 685.33165 263.1
[M+Na-2H]- 647.29247 253.7
[M]+ 626.31725 259.3
[M]- 626.31835 259.3
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

No patent data available for this compound.