CID 6481330

(2s)-2-[(3as,6s,6ar)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-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
C31H35N5O5S
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)CO
InChI
InChI=1S/C31H35N5O5S/c1-17(2)20-7-9-21(10-8-20)32-31(41)34-13-4-5-24(34)29(39)35-14-12-23-26(35)18(3)28(38)36(23)30(40)27-33-22-11-6-19(16-37)15-25(22)42-27/h6-11,15,17-18,23-24,26,37H,4-5,12-14,16H2,1-3H3,(H,32,41)/t18-,23-,24-,26+/m0/s1
InChIKey
QBCNDDYDIVGMQI-ZMSGJQCASA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-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

589.2359 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.24318 238.0
[M+Na]+ 612.22512 241.6
[M-H]- 588.22862 248.9
[M+NH4]+ 607.26972 244.8
[M+K]+ 628.19906 238.7
[M+H-H2O]+ 572.23316 233.5
[M+HCOO]- 634.23410 244.3
[M+CH3COO]- 648.24975 243.2
[M+Na-2H]- 610.21057 224.2
[M]+ 589.23535 241.7
[M]- 589.23645 241.7
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.