CID 509747

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

Structural Information

Molecular Formula
C33H36N6O6S3
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)C5=CC=NC=C5
InChI
InChI=1S/C33H36N6O6S3/c1-22(2)18-39(19-29(40)28(15-23-7-5-4-6-8-23)37-33(42)45-20-25-17-35-21-46-25)48(43,44)26-9-10-27-30(16-26)47-32(36-27)38(3)31(41)24-11-13-34-14-12-24/h4-14,16-17,21-22,28-29,40H,15,18-20H2,1-3H3,(H,37,42)/t28-,29+/m0/s1
InChIKey
QLRRTKKUTQCLAI-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)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

0
Patents

708.18585 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.19313 251.7
[M+Na]+ 731.17507 251.3
[M-H]- 707.17857 260.8
[M+NH4]+ 726.21967 250.0
[M+K]+ 747.14901 248.6
[M+H-H2O]+ 691.18311 245.0
[M+HCOO]- 753.18405 254.3
[M+CH3COO]- 767.19970 275.0
[M+Na-2H]- 729.16052 254.6
[M]+ 708.18530 259.8
[M]- 708.18640 259.8
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.