CID 509691

Schembl13480047

Structural Information

Molecular Formula
C30H43N5O6S2
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)NCCNC(=O)C
InChI
InChI=1S/C30H43N5O6S2/c1-20(2)18-35(19-26(37)25(16-22-10-8-7-9-11-22)34-29(38)41-30(4,5)6)43(39,40)23-12-13-24-27(17-23)42-28(33-24)32-15-14-31-21(3)36/h7-13,17,20,25-26,37H,14-16,18-19H2,1-6H3,(H,31,36)(H,32,33)(H,34,38)/t25-,26+/m0/s1
InChIKey
CWMAXWWWQCEWNO-IZZNHLLZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[2-(2-acetamidoethylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

633.2655 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.27278 246.4
[M+Na]+ 656.25472 243.5
[M-H]- 632.25822 249.7
[M+NH4]+ 651.29932 247.5
[M+K]+ 672.22866 241.7
[M+H-H2O]+ 616.26276 237.8
[M+HCOO]- 678.26370 252.0
[M+CH3COO]- 692.27935 270.6
[M+Na-2H]- 654.24017 248.0
[M]+ 633.26495 253.9
[M]- 633.26605 253.9
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