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

literature stripe

Patent stripe

patents stripe