CID 509692

Schembl13480048

Structural Information

Molecular Formula
C30H42N4O6S2
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)N4CCOCC4
InChI
InChI=1S/C30H42N4O6S2/c1-21(2)19-34(20-26(35)25(17-22-9-7-6-8-10-22)32-29(36)40-30(3,4)5)42(37,38)23-11-12-24-27(18-23)41-28(31-24)33-13-15-39-16-14-33/h6-12,18,21,25-26,35H,13-17,19-20H2,1-5H3,(H,32,36)/t25-,26+/m0/s1
InChIKey
JJUSUYZCQJCOCJ-IZZNHLLZSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-morpholin-4-yl-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

618.2546 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26188 239.7
[M+Na]+ 641.24382 238.0
[M-H]- 617.24732 245.5
[M+NH4]+ 636.28842 239.3
[M+K]+ 657.21776 236.9
[M+H-H2O]+ 601.25186 231.7
[M+HCOO]- 663.25280 240.4
[M+CH3COO]- 677.26845 261.3
[M+Na-2H]- 639.22927 240.5
[M]+ 618.25405 244.8
[M]- 618.25515 244.8
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.