CID 481305

{(2s)-4-[(cyclopentylmethyl)({[2-(methylethyl)(1,3-thiazol-4-yl)]methyl}sulfonyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C28H45N3O6S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=CSC(=N2)C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H45N3O6S3/c1-21(2)16-31(40(35,36)27-12-10-26(37-5)11-13-27)18-25(32)14-15-30(17-23-8-6-7-9-23)39(33,34)20-24-19-38-28(29-24)22(3)4/h10-13,19,21-23,25,32H,6-9,14-18,20H2,1-5H3/t25-/m0/s1
InChIKey
JTJPVVFMWMSNRU-VWLOTQADSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfonyl]amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2471 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.25438 245.4
[M+Na]+ 638.23632 243.5
[M-H]- 614.23982 251.5
[M+NH4]+ 633.28092 249.4
[M+K]+ 654.21026 240.7
[M+H-H2O]+ 598.24436 238.7
[M+HCOO]- 660.24530 245.6
[M+CH3COO]- 674.26095 260.3
[M+Na-2H]- 636.22177 242.0
[M]+ 615.24655 251.9
[M]- 615.24765 251.9
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.