CID 511121

Chembl343116

Structural Information

Molecular Formula
C29H32N6O5S
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=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C29H32N6O5S/c1-16(2)18-6-8-19(9-7-18)30-28(38)32-13-4-5-23(32)27(37)33-14-12-22-25(33)17(3)26(36)34(22)29-31-21-11-10-20(35(39)40)15-24(21)41-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,30,38)/t17-,22-,23-,25+/m0/s1
InChIKey
GLQOZKCGEADOJJ-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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

2
Patents

576.2155 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22278 234.6
[M+Na]+ 599.20472 236.3
[M-H]- 575.20822 246.5
[M+NH4]+ 594.24932 241.0
[M+K]+ 615.17866 229.5
[M+H-H2O]+ 559.21276 232.8
[M+HCOO]- 621.21370 243.7
[M+CH3COO]- 635.22935 248.7
[M+Na-2H]- 597.19017 226.6
[M]+ 576.21495 234.7
[M]- 576.21605 234.7
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

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