CID 509636

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-3-[[(2-{[3-(dimethylamino)propyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C31H42N6O5S3
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)NCCCN(C)C
InChI
InChI=1S/C31H42N6O5S3/c1-22(2)18-37(45(40,41)25-11-12-26-29(16-25)44-30(34-26)33-13-8-14-36(3)4)19-28(38)27(15-23-9-6-5-7-10-23)35-31(39)42-20-24-17-32-21-43-24/h5-7,9-12,16-17,21-22,27-28,38H,8,13-15,18-20H2,1-4H3,(H,33,34)(H,35,39)/t27-,28+/m0/s1
InChIKey
ZDOLBFVQUSCGAS-WUFINQPMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-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

0
Patents

674.23785 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.24513 249.7
[M+Na]+ 697.22707 248.3
[M-H]- 673.23057 256.1
[M+NH4]+ 692.27167 250.7
[M+K]+ 713.20101 244.8
[M+H-H2O]+ 657.23511 242.2
[M+HCOO]- 719.23605 253.6
[M+CH3COO]- 733.25170 274.6
[M+Na-2H]- 695.21252 251.8
[M]+ 674.23730 258.2
[M]- 674.23840 258.2
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.