CID 509624

N-[6-[[(2r,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-yl-acetamide

Structural Information

Molecular Formula
C37H47N5O6S2
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)CN5CCCC5)O
InChI
InChI=1S/C37H47N5O6S2/c1-25(2)21-42(50(46,47)29-15-16-30-33(20-29)49-37(39-30)40-34(44)23-41-17-8-9-18-41)22-32(43)31(19-28-13-6-5-7-14-28)38-35(45)24-48-36-26(3)11-10-12-27(36)4/h5-7,10-16,20,25,31-32,43H,8-9,17-19,21-24H2,1-4H3,(H,38,45)(H,39,40,44)/t31-,32+/m0/s1
InChIKey
PKJHKBQHBQJMPU-AJQTZOPKSA-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]-2-pyrrolidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.29675 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.30403 261.4
[M+Na]+ 744.28597 258.1
[M-H]- 720.28947 270.2
[M+NH4]+ 739.33057 259.4
[M+K]+ 760.25991 256.0
[M+H-H2O]+ 704.29401 253.5
[M+HCOO]- 766.29495 265.5
[M+CH3COO]- 780.31060 282.8
[M+Na-2H]- 742.27142 258.4
[M]+ 721.29620 267.9
[M]- 721.29730 267.9
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.