CID 5276462

1,3-thiazol-5-ylmethyl {(1s,2r)-3-[[(2-methylamino-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C27H33N5O5S3
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
InChI
InChI=1S/C27H33N5O5S3/c1-18(2)14-32(40(35,36)21-9-10-22-25(12-21)39-26(28-3)30-22)15-24(33)23(11-19-7-5-4-6-8-19)31-27(34)37-16-20-13-29-17-38-20/h4-10,12-13,17-18,23-24,33H,11,14-16H2,1-3H3,(H,28,30)(H,31,34)/t23-,24+/m0/s1
InChIKey
MBEVRRCBLAREBD-BJKOFHAPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-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

1
Patents

603.16437 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.17165 234.2
[M+Na]+ 626.15359 235.9
[M-H]- 602.15709 240.4
[M+NH4]+ 621.19819 238.0
[M+K]+ 642.12753 231.3
[M+H-H2O]+ 586.16163 227.7
[M+HCOO]- 648.16257 238.3
[M+CH3COO]- 662.17822 257.0
[M+Na-2H]- 624.13904 236.2
[M]+ 603.16382 241.3
[M]- 603.16492 241.3
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