CID 509688

Schembl13480038

Structural Information

Molecular Formula
C32H41N5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)NCC4=CC=CC=N4
InChI
InChI=1S/C32H41N5O5S2/c1-22(2)20-37(21-28(38)27(17-23-11-7-6-8-12-23)36-31(39)42-32(3,4)5)44(40,41)25-14-15-26-29(18-25)43-30(35-26)34-19-24-13-9-10-16-33-24/h6-16,18,22,27-28,38H,17,19-21H2,1-5H3,(H,34,35)(H,36,39)/t27-,28+/m0/s1
InChIKey
CAYBDZIZHGXVCL-WUFINQPMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(pyridin-2-ylmethylamino)-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

639.2549 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.26218 246.0
[M+Na]+ 662.24412 245.1
[M-H]- 638.24762 251.8
[M+NH4]+ 657.28872 245.8
[M+K]+ 678.21806 241.6
[M+H-H2O]+ 622.25216 236.8
[M+HCOO]- 684.25310 251.2
[M+CH3COO]- 698.26875 267.8
[M+Na-2H]- 660.22957 248.8
[M]+ 639.25435 252.9
[M]- 639.25545 252.9
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

No patent data available for this compound.