CID 509731

Schembl13480125

Structural Information

Molecular Formula
C32H40N6O6S3
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(=O)[C@@H]5CCCN5C
InChI
InChI=1S/C32H40N6O6S3/c1-21(2)17-38(18-28(39)26(14-22-8-5-4-6-9-22)35-32(41)44-19-23-16-33-20-45-23)47(42,43)24-11-12-25-29(15-24)46-31(34-25)36-30(40)27-10-7-13-37(27)3/h4-6,8-9,11-12,15-16,20-21,26-28,39H,7,10,13-14,17-19H2,1-3H3,(H,35,41)(H,34,36,40)/t26-,27-,28+/m0/s1
InChIKey
PHUSWSHIBIBQRT-HZFUHODCSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[[(2S)-1-methylpyrrolidine-2-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

2
Patents

700.21716 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.22444 250.0
[M+Na]+ 723.20638 249.1
[M-H]- 699.20988 258.6
[M+NH4]+ 718.25098 250.5
[M+K]+ 739.18032 247.2
[M+H-H2O]+ 683.21442 245.7
[M+HCOO]- 745.21536 251.3
[M+CH3COO]- 759.23101 271.7
[M+Na-2H]- 721.19183 249.5
[M]+ 700.21661 256.6
[M]- 700.21771 256.6
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