CID 509717

Schembl13480095

Structural Information

Molecular Formula
C29H38N6O5S3
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)NCCNC
InChI
InChI=1S/C29H38N6O5S3/c1-20(2)16-35(43(38,39)23-9-10-24-27(14-23)42-28(33-24)32-12-11-30-3)17-26(36)25(13-21-7-5-4-6-8-21)34-29(37)40-18-22-15-31-19-41-22/h4-10,14-15,19-20,25-26,30,36H,11-13,16-18H2,1-3H3,(H,32,33)(H,34,37)/t25-,26+/m0/s1
InChIKey
PBEYQYVYBOAEIM-IZZNHLLZSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[2-(methylamino)ethylamino]-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

646.2066 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.21388 240.1
[M+Na]+ 669.19582 239.6
[M-H]- 645.19932 245.6
[M+NH4]+ 664.24042 241.7
[M+K]+ 685.16976 235.1
[M+H-H2O]+ 629.20386 233.0
[M+HCOO]- 691.20480 244.4
[M+CH3COO]- 705.22045 267.0
[M+Na-2H]- 667.18127 243.4
[M]+ 646.20605 246.9
[M]- 646.20715 246.9
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