CID 509702

Schembl13480065

Structural Information

Molecular Formula
C38H45N5O5S2
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)NCCC5=CC=CC=N5)O
InChI
InChI=1S/C38H45N5O5S2/c1-26(2)23-43(50(46,47)31-16-17-32-35(22-31)49-38(42-32)40-20-18-30-15-8-9-19-39-30)24-34(44)33(21-29-13-6-5-7-14-29)41-36(45)25-48-37-27(3)11-10-12-28(37)4/h5-17,19,22,26,33-34,44H,18,20-21,23-25H2,1-4H3,(H,40,42)(H,41,45)/t33-,34+/m0/s1
InChIKey
DHQHSCGFPPUPKB-SZAHLOSFSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyridin-2-ylethylamino)-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

715.2862 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29348 261.2
[M+Na]+ 738.27542 259.8
[M-H]- 714.27892 269.5
[M+NH4]+ 733.32002 257.5
[M+K]+ 754.24936 255.0
[M+H-H2O]+ 698.28346 250.5
[M+HCOO]- 760.28440 267.0
[M+CH3COO]- 774.30005 283.1
[M+Na-2H]- 736.26087 261.7
[M]+ 715.28565 268.6
[M]- 715.28675 268.6
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