CID 509716

Schembl13480094

Structural Information

Molecular Formula
C34H46N6O7S3
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)NCCN(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C34H46N6O7S3/c1-23(2)19-40(20-29(41)28(16-24-10-8-7-9-11-24)38-32(42)46-21-25-18-35-22-48-25)50(44,45)26-12-13-27-30(17-26)49-31(37-27)36-14-15-39(6)33(43)47-34(3,4)5/h7-13,17-18,22-23,28-29,41H,14-16,19-21H2,1-6H3,(H,36,37)(H,38,42)/t28-,29+/m0/s1
InChIKey
QDLGEIJNAHMBMA-URLMMPGGSA-N
Compound name
tert-butyl N-[2-[[6-[[(2R,3S)-2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]ethyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

746.25903 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.26631 265.3
[M+Na]+ 769.24825 261.2
[M-H]- 745.25175 271.2
[M+NH4]+ 764.29285 263.1
[M+K]+ 785.22219 260.4
[M+H-H2O]+ 729.25629 258.4
[M+HCOO]- 791.25723 266.6
[M+CH3COO]- 805.27288 284.7
[M+Na-2H]- 767.23370 269.4
[M]+ 746.25848 275.1
[M]- 746.25958 275.1
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