CID 467659

Chembl327222

Structural Information

Molecular Formula
C28H41N3O7S3
SMILES
CCN(C(C)C)S(=O)(=O)CC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C3=CC=CS3
InChI
InChI=1S/C28H41N3O7S3/c1-7-31(19(2)3)41(36,37)17-15-22-24(38-22)21(18-20-12-9-8-10-13-20)29-27(33)25(28(4,5)40(6,34)35)30-26(32)23-14-11-16-39-23/h8-14,16,19,21-22,24-25H,7,15,17-18H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-,24+,25+/m0/s1
InChIKey
XXZJYYTVAOZFQR-ZCAIMPEWSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[ethyl(propan-2-yl)sulfamoyl]ethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.2107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.21798 227.5
[M+Na]+ 650.19992 225.2
[M-H]- 626.20342 234.2
[M+NH4]+ 645.24452 224.4
[M+K]+ 666.17386 221.8
[M+H-H2O]+ 610.20796 220.7
[M+HCOO]- 672.20890 228.4
[M+CH3COO]- 686.22455 264.0
[M+Na-2H]- 648.18537 230.4
[M]+ 627.21015 235.8
[M]- 627.21125 235.8
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.