CID 514412

Schembl13888065

Structural Information

Molecular Formula
C28H32N6O5S2
SMILES
CC1=C(N2C=CSC2=N1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC5=C(C=C4)N=C(O5)N)O
InChI
InChI=1S/C28H32N6O5S2/c1-17(2)15-33(41(37,38)20-9-10-21-24(14-20)39-27(29)32-21)16-23(35)22(13-19-7-5-4-6-8-19)31-26(36)25-18(3)30-28-34(25)11-12-40-28/h4-12,14,17,22-23,35H,13,15-16H2,1-3H3,(H2,29,32)(H,31,36)/t22-,23+/m0/s1
InChIKey
QAMFRKJKKXZPEX-XZOQPEGZSA-N
Compound name
N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

596.18756 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.19484 235.3
[M+Na]+ 619.17678 240.3
[M-H]- 595.18028 245.4
[M+NH4]+ 614.22138 240.1
[M+K]+ 635.15072 239.1
[M+H-H2O]+ 579.18482 230.8
[M+HCOO]- 641.18576 244.4
[M+CH3COO]- 655.20141 260.0
[M+Na-2H]- 617.16223 234.9
[M]+ 596.18701 246.0
[M]- 596.18811 246.0
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