CID 509723

Schembl13480110

Structural Information

Molecular Formula
C33H43N7O6S3
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)CN5CCN(CC5)C
InChI
InChI=1S/C33H43N7O6S3/c1-23(2)18-40(19-29(41)28(15-24-7-5-4-6-8-24)36-33(43)46-21-25-17-34-22-47-25)49(44,45)26-9-10-27-30(16-26)48-32(35-27)37-31(42)20-39-13-11-38(3)12-14-39/h4-10,16-17,22-23,28-29,41H,11-15,18-21H2,1-3H3,(H,36,43)(H,35,37,42)/t28-,29+/m0/s1
InChIKey
IIIWJDZLFPTHDB-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

729.2437 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.25098 247.7
[M+Na]+ 752.23292 245.2
[M-H]- 728.23642 253.3
[M+NH4]+ 747.27752 243.6
[M+K]+ 768.20686 241.8
[M+H-H2O]+ 712.24096 241.8
[M+HCOO]- 774.24190 245.4
[M+CH3COO]- 788.25755 277.4
[M+Na-2H]- 750.21837 249.5
[M]+ 729.24315 252.1
[M]- 729.24425 252.1
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