CID 465371

Schembl8804588

Structural Information

Molecular Formula
C22H24N2O4S2
SMILES
C1CN(CC1O)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCC(C4)O
InChI
InChI=1S/C22H24N2O4S2/c25-15-9-11-23(13-15)21(27)17-5-1-3-7-19(17)29-30-20-8-4-2-6-18(20)22(28)24-12-10-16(26)14-24/h1-8,15-16,25-26H,9-14H2
InChIKey
ZKXFCLSOURDQST-UHFFFAOYSA-N
Compound name
[2-[[2-(3-hydroxypyrrolidine-1-carbonyl)phenyl]disulfanyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

444.11774 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12502 202.7
[M+Na]+ 467.10696 207.4
[M-H]- 443.11046 210.0
[M+NH4]+ 462.15156 212.1
[M+K]+ 483.08090 201.4
[M+H-H2O]+ 427.11500 196.3
[M+HCOO]- 489.11594 207.3
[M+CH3COO]- 503.13159 209.6
[M+Na-2H]- 465.09241 194.3
[M]+ 444.11719 201.8
[M]- 444.11829 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

No patent data available for this compound.