CID 509693

Schembl13480049

Structural Information

Molecular Formula
C33H49N5O5S2
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)N(C)CCN4CCCC4
InChI
InChI=1S/C33H49N5O5S2/c1-24(2)22-38(23-29(39)28(20-25-12-8-7-9-13-25)35-32(40)43-33(3,4)5)45(41,42)26-14-15-27-30(21-26)44-31(34-27)36(6)18-19-37-16-10-11-17-37/h7-9,12-15,21,24,28-29,39H,10-11,16-20,22-23H2,1-6H3,(H,35,40)/t28-,29+/m0/s1
InChIKey
ZFGBOBAJYXTPRU-URLMMPGGSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(2-pyrrolidin-1-ylethyl)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

659.3175 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.32478 253.2
[M+Na]+ 682.30672 250.2
[M-H]- 658.31022 260.3
[M+NH4]+ 677.35132 255.0
[M+K]+ 698.28066 249.3
[M+H-H2O]+ 642.31476 245.8
[M+HCOO]- 704.31570 257.0
[M+CH3COO]- 718.33135 273.5
[M+Na-2H]- 680.29217 251.4
[M]+ 659.31695 260.7
[M]- 659.31805 260.7
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