CID 3013785

Bdbm4434

Structural Information

Molecular Formula
C34H34N2O6S
SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=C(C=C5)C(=O)C)O)O
InChI
InChI=1S/C34H34N2O6S/c1-23(37)25-11-15-27(16-12-25)31-9-5-3-7-29(31)19-35-21-33(39)34(40)22-36(43(35,41)42)20-30-8-4-6-10-32(30)28-17-13-26(14-18-28)24(2)38/h3-18,33-34,39-40H,19-22H2,1-2H3/t33-,34-/m0/s1
InChIKey
XNYDZIJFBCOEHB-HEVIKAOCSA-N
Compound name
1-[4-[2-[[(4S,5S)-7-[[2-(4-acetylphenyl)phenyl]methyl]-4,5-dihydroxy-1,1-dioxo-1,2,7-thiadiazepan-2-yl]methyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.21375 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22103 247.5
[M+Na]+ 621.20297 250.3
[M-H]- 597.20647 257.6
[M+NH4]+ 616.24757 247.0
[M+K]+ 637.17691 250.2
[M+H-H2O]+ 581.21101 235.4
[M+HCOO]- 643.21195 253.3
[M+CH3COO]- 657.22760 250.7
[M+Na-2H]- 619.18842 241.2
[M]+ 598.21320 245.2
[M]- 598.21430 245.2
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.