CID 509722

Schembl13480108

Structural Information

Molecular Formula
C32H41N7O6S3
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)CN5CCNCC5
InChI
InChI=1S/C32H41N7O6S3/c1-22(2)17-39(18-28(40)27(14-23-6-4-3-5-7-23)36-32(42)45-20-24-16-34-21-46-24)48(43,44)25-8-9-26-29(15-25)47-31(35-26)37-30(41)19-38-12-10-33-11-13-38/h3-9,15-16,21-22,27-28,33,40H,10-14,17-20H2,1-2H3,(H,36,42)(H,35,37,41)/t27-,28+/m0/s1
InChIKey
NRNMGIYNBMNGGD-WUFINQPMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-piperazin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

715.228 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.23528 240.0
[M+Na]+ 738.21722 236.9
[M-H]- 714.22072 244.3
[M+NH4]+ 733.26182 235.7
[M+K]+ 754.19116 233.2
[M+H-H2O]+ 698.22526 234.5
[M+HCOO]- 760.22620 236.9
[M+CH3COO]- 774.24185 272.0
[M+Na-2H]- 736.20267 243.0
[M]+ 715.22745 242.3
[M]- 715.22855 242.3
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

patents stripe