CID 509701

Schembl13480071

Structural Information

Molecular Formula
C37H43N5O5S2
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)NCC5=CC=NC=C5)O
InChI
InChI=1S/C37H43N5O5S2/c1-25(2)22-42(49(45,46)30-13-14-31-34(20-30)48-37(41-31)39-21-29-15-17-38-18-16-29)23-33(43)32(19-28-11-6-5-7-12-28)40-35(44)24-47-36-26(3)9-8-10-27(36)4/h5-18,20,25,32-33,43H,19,21-24H2,1-4H3,(H,39,41)(H,40,44)/t32-,33+/m0/s1
InChIKey
XYPKQKLKBFFWDC-JHOUSYSJSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(pyridin-4-ylmethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

701.27057 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.27785 257.7
[M+Na]+ 724.25979 256.8
[M-H]- 700.26329 266.3
[M+NH4]+ 719.30439 254.6
[M+K]+ 740.23373 252.2
[M+H-H2O]+ 684.26783 247.2
[M+HCOO]- 746.26877 263.9
[M+CH3COO]- 760.28442 280.6
[M+Na-2H]- 722.24524 258.6
[M]+ 701.27002 264.9
[M]- 701.27112 264.9
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