CID 511085

Chembl336034

Structural Information

Molecular Formula
C26H28ClN3O4S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=C(C5=C(S4)C=CC(=C5)Cl)C)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C26H28ClN3O4S/c1-13-17-12-16(27)7-8-20(17)35-22(13)26(34)28-10-3-4-19(28)25(33)29-11-9-18-21(29)14(2)23(31)30(18)24(32)15-5-6-15/h7-8,12,14-15,18-19,21H,3-6,9-11H2,1-2H3/t14-,18-,19-,21+/m0/s1
InChIKey
JRQWCOUDMNNTQH-CMBBURJTSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.1489 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.15618 220.7
[M+Na]+ 536.13812 229.7
[M-H]- 512.14162 232.8
[M+NH4]+ 531.18272 229.4
[M+K]+ 552.11206 223.1
[M+H-H2O]+ 496.14616 218.2
[M+HCOO]- 558.14710 225.0
[M+CH3COO]- 572.16275 228.2
[M+Na-2H]- 534.12357 206.2
[M]+ 513.14835 228.5
[M]- 513.14945 228.5
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.