CID 511118

Chembl138762

Structural Information

Molecular Formula
C30H33F2N5O5S2
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=NC6=C(S5)C=CC(=C6)S(=O)(=O)C(F)F
InChI
InChI=1S/C30H33F2N5O5S2/c1-16(2)18-6-8-19(9-7-18)33-29(40)35-13-4-5-23(35)27(39)36-14-12-22-25(36)17(3)26(38)37(22)30-34-21-15-20(10-11-24(21)43-30)44(41,42)28(31)32/h6-11,15-17,22-23,25,28H,4-5,12-14H2,1-3H3,(H,33,40)/t17-,22-,23-,25+/m0/s1
InChIKey
RHEUOECXBAKPTK-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.18915 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.19643 245.4
[M+Na]+ 668.17837 250.8
[M-H]- 644.18187 254.7
[M+NH4]+ 663.22297 251.3
[M+K]+ 684.15231 248.0
[M+H-H2O]+ 628.18641 242.1
[M+HCOO]- 690.18735 246.0
[M+CH3COO]- 704.20300 250.0
[M+Na-2H]- 666.16382 234.2
[M]+ 645.18860 249.9
[M]- 645.18970 249.9
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.