CID 509694

Schembl13480055

Structural Information

Molecular Formula
C34H51N5O5S2
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)CCCN4CCCC4
InChI
InChI=1S/C34H51N5O5S2/c1-25(2)23-39(24-30(40)29(21-26-13-8-7-9-14-26)36-33(41)44-34(3,4)5)46(42,43)27-15-16-28-31(22-27)45-32(35-28)37(6)17-12-20-38-18-10-11-19-38/h7-9,13-16,22,25,29-30,40H,10-12,17-21,23-24H2,1-6H3,(H,36,41)/t29-,30+/m0/s1
InChIKey
LBNXVQTYFIJCPZ-XZWHSSHBSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(3-pyrrolidin-1-ylpropyl)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

673.3332 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.34048 256.9
[M+Na]+ 696.32242 253.4
[M-H]- 672.32592 263.7
[M+NH4]+ 691.36702 258.1
[M+K]+ 712.29636 252.4
[M+H-H2O]+ 656.33046 249.3
[M+HCOO]- 718.33140 260.3
[M+CH3COO]- 732.34705 276.2
[M+Na-2H]- 694.30787 254.8
[M]+ 673.33265 264.6
[M]- 673.33375 264.6
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