CID 3006326

(2s)-n-[(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide

Structural Information

Molecular Formula
C23H29ClN4O3S2
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C23H29ClN4O3S2/c1-33(30,31)14-12-21(27-23(32)26-19-5-3-2-4-6-19)22(29)25-20-11-13-28(16-20)15-17-7-9-18(24)10-8-17/h2-10,20-21H,11-16H2,1H3,(H,25,29)(H2,26,27,32)/t20-,21+/m1/s1
InChIKey
OOUVXBMYSORWNS-RTWAWAEBSA-N
Compound name
(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.13696 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.14424 217.1
[M+Na]+ 531.12618 219.0
[M-H]- 507.12968 223.7
[M+NH4]+ 526.17078 224.1
[M+K]+ 547.10012 211.5
[M+H-H2O]+ 491.13422 209.3
[M+HCOO]- 553.13516 221.4
[M+CH3COO]- 567.15081 240.2
[M+Na-2H]- 529.11163 215.1
[M]+ 508.13641 218.5
[M]- 508.13751 218.5
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.