CID 509734

Schembl13480129

Structural Information

Molecular Formula
C28H33N5O6S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C
InChI
InChI=1S/C28H33N5O6S3/c1-18(2)14-33(42(37,38)22-9-10-23-26(12-22)41-27(31-23)30-19(3)34)15-25(35)24(11-20-7-5-4-6-8-20)32-28(36)39-16-21-13-29-17-40-21/h4-10,12-13,17-18,24-25,35H,11,14-16H2,1-3H3,(H,32,36)(H,30,31,34)/t24-,25+/m0/s1
InChIKey
YTZMDEPALKVKGS-LOSJGSFVSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

631.1593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.16658 240.6
[M+Na]+ 654.14852 241.0
[M-H]- 630.15202 246.7
[M+NH4]+ 649.19312 242.9
[M+K]+ 670.12246 237.4
[M+H-H2O]+ 614.15656 234.3
[M+HCOO]- 676.15750 243.7
[M+CH3COO]- 690.17315 261.2
[M+Na-2H]- 652.13397 242.4
[M]+ 631.15875 248.0
[M]- 631.15985 248.0
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

patents stripe