CID 509705

Schembl13480066

Structural Information

Molecular Formula
C35H44N4O7S2
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)NCCC(=O)OC)O
InChI
InChI=1S/C35H44N4O7S2/c1-23(2)20-39(48(43,44)27-14-15-28-31(19-27)47-35(38-28)36-17-16-33(42)45-5)21-30(40)29(18-26-12-7-6-8-13-26)37-32(41)22-46-34-24(3)10-9-11-25(34)4/h6-15,19,23,29-30,40H,16-18,20-22H2,1-5H3,(H,36,38)(H,37,41)/t29-,30+/m0/s1
InChIKey
AWHFXFPRMMKFNE-XZWHSSHBSA-N
Compound name
methyl 3-[[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

696.26514 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.27242 260.9
[M+Na]+ 719.25436 258.4
[M-H]- 695.25786 267.3
[M+NH4]+ 714.29896 259.2
[M+K]+ 735.22830 256.1
[M+H-H2O]+ 679.26240 251.2
[M+HCOO]- 741.26334 266.8
[M+CH3COO]- 755.27899 280.6
[M+Na-2H]- 717.23981 259.7
[M]+ 696.26459 270.9
[M]- 696.26569 270.9
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