CID 509697

Schembl13480058

Structural Information

Molecular Formula
C38H49N5O6S2
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)NC(=O)C5CCN(CC5)C)O
InChI
InChI=1S/C38H49N5O6S2/c1-25(2)22-43(51(47,48)30-14-15-31-34(21-30)50-38(40-31)41-37(46)29-16-18-42(5)19-17-29)23-33(44)32(20-28-12-7-6-8-13-28)39-35(45)24-49-36-26(3)10-9-11-27(36)4/h6-15,21,25,29,32-33,44H,16-20,22-24H2,1-5H3,(H,39,45)(H,40,41,46)/t32-,33+/m0/s1
InChIKey
VXIRCPIFPZBCSR-JHOUSYSJSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-1-methylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

735.31244 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.31972 261.7
[M+Na]+ 758.30166 257.5
[M-H]- 734.30516 268.9
[M+NH4]+ 753.34626 256.9
[M+K]+ 774.27560 254.8
[M+H-H2O]+ 718.30970 252.1
[M+HCOO]- 780.31064 262.8
[M+CH3COO]- 794.32629 287.9
[M+Na-2H]- 756.28711 259.7
[M]+ 735.31189 266.2
[M]- 735.31299 266.2
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