CID 509709

Schembl13480080

Structural Information

Molecular Formula
C36H44N4O7S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N5CCCC5C(=O)O)O
InChI
InChI=1S/C36H44N4O7S2/c1-23(2)20-39(49(45,46)27-15-16-28-32(19-27)48-36(38-28)40-17-9-14-30(40)35(43)44)21-31(41)29(18-26-12-6-5-7-13-26)37-33(42)22-47-34-24(3)10-8-11-25(34)4/h5-8,10-13,15-16,19,23,29-31,41H,9,14,17-18,20-22H2,1-4H3,(H,37,42)(H,43,44)/t29-,30?,31+/m0/s1
InChIKey
MNYWQANUIUWEOF-GAGJGVLVSA-N
Compound name
1-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

708.26514 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.27242 258.1
[M+Na]+ 731.25436 255.9
[M-H]- 707.25786 266.3
[M+NH4]+ 726.29896 256.4
[M+K]+ 747.22830 254.1
[M+H-H2O]+ 691.26240 251.2
[M+HCOO]- 753.26334 260.3
[M+CH3COO]- 767.27899 277.4
[M+Na-2H]- 729.23981 253.8
[M]+ 708.26459 265.2
[M]- 708.26569 265.2
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

patents stripe