CID 6481327

6-benzothiazolecarboxylic acid, 2-[[(3s,3ar,6as)-hexahydro-3-methyl-4-[[(2s)-1-[[[4-(1-methylethyl)phenyl]amino]carbonyl]-2-pyrrolidinyl]carbonyl]-2-oxopyrrolo[3,2-b]pyrrol-1(2h)-yl]carbonyl]-, ethyl ester

Structural Information

Molecular Formula
C33H37N5O6S
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(S2)C(=O)N3[C@H]4CCN([C@@H]4[C@@H](C3=O)C)C(=O)[C@@H]5CCCN5C(=O)NC6=CC=C(C=C6)C(C)C
InChI
InChI=1S/C33H37N5O6S/c1-5-44-32(42)21-10-13-23-26(17-21)45-28(35-23)31(41)38-24-14-16-37(27(24)19(4)29(38)39)30(40)25-7-6-15-36(25)33(43)34-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,34,43)/t19-,24-,25-,27+/m0/s1
InChIKey
OQGNCBTWEXRTCE-DKGXBISFSA-N
Compound name
ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.24646 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.25374 247.2
[M+Na]+ 654.23568 249.6
[M-H]- 630.23918 259.1
[M+NH4]+ 649.28028 252.6
[M+K]+ 670.20962 248.1
[M+H-H2O]+ 614.24372 242.7
[M+HCOO]- 676.24466 253.5
[M+CH3COO]- 690.26031 264.5
[M+Na-2H]- 652.22113 232.7
[M]+ 631.24591 253.0
[M]- 631.24701 253.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.