CID 509718

Schembl13480099

Structural Information

Molecular Formula
C30H36N6O6S3
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)N5CCN(C5=O)C
InChI
InChI=1S/C30H36N6O6S3/c1-20(2)16-35(45(40,41)23-9-10-24-27(14-23)44-28(32-24)36-12-11-34(3)30(36)39)17-26(37)25(13-21-7-5-4-6-8-21)33-29(38)42-18-22-15-31-19-43-22/h4-10,14-15,19-20,25-26,37H,11-13,16-18H2,1-3H3,(H,33,38)/t25-,26+/m0/s1
InChIKey
IXSBBYLELXZJPR-IZZNHLLZSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-(3-methyl-2-oxoimidazolidin-1-yl)-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

672.18585 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.19313 245.4
[M+Na]+ 695.17507 247.7
[M-H]- 671.17857 254.0
[M+NH4]+ 690.21967 246.6
[M+K]+ 711.14901 244.8
[M+H-H2O]+ 655.18311 241.5
[M+HCOO]- 717.18405 246.5
[M+CH3COO]- 731.19970 265.2
[M+Na-2H]- 693.16052 243.3
[M]+ 672.18530 253.3
[M]- 672.18640 253.3
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