CID 6481317

(2s)-2-[(3as,6s,6ar)-6-methyl-5-oxo-4-(thiazole-2-carbonyl)-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C26H31N5O4S
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)C(=O)C5=NC=CS5
InChI
InChI=1S/C26H31N5O4S/c1-15(2)17-6-8-18(9-7-17)28-26(35)29-12-4-5-20(29)24(33)30-13-10-19-21(30)16(3)23(32)31(19)25(34)22-27-11-14-36-22/h6-9,11,14-16,19-21H,4-5,10,12-13H2,1-3H3,(H,28,35)/t16-,19-,20-,21+/m0/s1
InChIKey
GZRKAFAXHPVMLR-LRGNLBRXSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazole-2-carbonyl)-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

509.2097 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.21698 222.6
[M+Na]+ 532.19892 226.1
[M-H]- 508.20242 233.3
[M+NH4]+ 527.24352 232.1
[M+K]+ 548.17286 223.9
[M+H-H2O]+ 492.20696 216.8
[M+HCOO]- 554.20790 230.9
[M+CH3COO]- 568.22355 229.0
[M+Na-2H]- 530.18437 208.1
[M]+ 509.20915 223.8
[M]- 509.21025 223.8
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

No patent data available for this compound.