CID 509662

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

Structural Information

Molecular Formula
C29H35N5O6S3
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)N(C)C(=O)C
InChI
InChI=1S/C29H35N5O6S3/c1-19(2)15-34(43(38,39)23-10-11-24-27(13-23)42-28(31-24)33(4)20(3)35)16-26(36)25(12-21-8-6-5-7-9-21)32-29(37)40-17-22-14-30-18-41-22/h5-11,13-14,18-19,25-26,36H,12,15-17H2,1-4H3,(H,32,37)/t25-,26+/m0/s1
InChIKey
YYBQNTKMQYQRPK-IZZNHLLZSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-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

645.1749 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.18218 246.0
[M+Na]+ 668.16412 245.9
[M-H]- 644.16762 253.2
[M+NH4]+ 663.20872 248.2
[M+K]+ 684.13806 243.5
[M+H-H2O]+ 628.17216 239.4
[M+HCOO]- 690.17310 249.0
[M+CH3COO]- 704.18875 266.3
[M+Na-2H]- 666.14957 246.8
[M]+ 645.17435 254.8
[M]- 645.17545 254.8
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.