CID 481315

N-(5-{[((3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl)(cyclopentylmethyl)amino]sulfonyl}-4-methyl-1,3-thiazolin-2-yl)acetamide

Structural Information

Molecular Formula
C27H44N4O7S3
SMILES
CC1C(SC(=N1)NC(=O)C)S(=O)(=O)N(CC[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)CC3CCCC3
InChI
InChI=1S/C27H44N4O7S3/c1-19(2)16-31(40(34,35)25-12-10-24(38-5)11-13-25)18-23(33)14-15-30(17-22-8-6-7-9-22)41(36,37)26-20(3)28-27(39-26)29-21(4)32/h10-13,19-20,22-23,26,33H,6-9,14-18H2,1-5H3,(H,28,29,32)/t20?,23-,26?/m0/s1
InChIKey
RUSXJHHDBCOQGH-BAOIDCNMSA-N
Compound name
N-[5-[cyclopentylmethyl-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]sulfamoyl]-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.23724 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.24452 245.3
[M+Na]+ 655.22646 242.2
[M-H]- 631.22996 250.9
[M+NH4]+ 650.27106 248.2
[M+K]+ 671.20040 240.0
[M+H-H2O]+ 615.23450 238.9
[M+HCOO]- 677.23544 245.5
[M+CH3COO]- 691.25109 264.5
[M+Na-2H]- 653.21191 243.7
[M]+ 632.23669 250.3
[M]- 632.23779 250.3
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.