CID 6481326

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

Structural Information

Molecular Formula
C30H32N6O6S
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=NC6=C(S5)C=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C30H32N6O6S/c1-16(2)18-6-8-19(9-7-18)31-30(40)33-13-4-5-23(33)28(38)34-14-12-22-25(34)17(3)27(37)35(22)29(39)26-32-21-11-10-20(36(41)42)15-24(21)43-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,40)/t17-,22-,23-,25+/m0/s1
InChIKey
QDOBCJCNOUJPCU-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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

604.2104 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.21768 239.6
[M+Na]+ 627.19962 240.1
[M-H]- 603.20312 251.4
[M+NH4]+ 622.24422 244.5
[M+K]+ 643.17356 234.2
[M+H-H2O]+ 587.20766 238.3
[M+HCOO]- 649.20860 247.6
[M+CH3COO]- 663.22425 252.9
[M+Na-2H]- 625.18507 231.3
[M]+ 604.20985 240.0
[M]- 604.21095 240.0
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.