CID 5495948

N-(6-{[{(2r,3s)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-[2-oxo-2-(4-pyridinyl)ethyl]-4-phenylbutyl}(isobutyl)amino]sulfonyl}-1,3-benzothiazol-2-yl)isonicotinamide

Structural Information

Molecular Formula
C44H46N6O6S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC(=O)C3=CC=NC=C3)CN(CC(C)C)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC(=O)C6=CC=NC=C6
InChI
InChI=1S/C44H46N6O6S2/c1-29(2)26-50(58(54,55)36-13-14-37-40(25-36)57-44(48-37)49-43(53)34-17-21-46-22-18-34)27-35(24-39(51)33-15-19-45-20-16-33)38(23-32-11-6-5-7-12-32)47-41(52)28-56-42-30(3)9-8-10-31(42)4/h5-22,25,29,35,38H,23-24,26-28H2,1-4H3,(H,47,52)(H,48,49,53)/t35-,38+/m1/s1
InChIKey
JIVDOWOHNSHGBJ-UXMGRTHOSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-(2-oxo-2-pyridin-4-ylethyl)-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.29205 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.29933 274.8
[M+Na]+ 841.28127 271.2
[M-H]- 817.28477 285.4
[M+NH4]+ 836.32587 265.3
[M+K]+ 857.25521 268.0
[M+H-H2O]+ 801.28931 263.2
[M+HCOO]- 863.29025 278.6
[M+CH3COO]- 877.30590 299.7
[M+Na-2H]- 839.26672 276.2
[M]+ 818.29150 281.9
[M]- 818.29260 281.9
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

No patent data available for this compound.