CID 509679

(2,6-dimethylphenyl) n-[(1s,2r)-1-benzyl-3-[[2-[3-(dimethylamino)propyl-methyl-amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H49N5O5S2
SMILES
CC1=C(C(=CC=C1)C)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)CCCN(C)C)O
InChI
InChI=1S/C36H49N5O5S2/c1-25(2)23-41(48(44,45)29-17-18-30-33(22-29)47-35(37-30)40(7)20-12-19-39(5)6)24-32(42)31(21-28-15-9-8-10-16-28)38-36(43)46-34-26(3)13-11-14-27(34)4/h8-11,13-18,22,25,31-32,42H,12,19-21,23-24H2,1-7H3,(H,38,43)/t31-,32+/m0/s1
InChIKey
COAWJYBQHZZZHY-AJQTZOPKSA-N
Compound name
(2,6-dimethylphenyl) N-[(2S,3R)-4-[[2-[3-(dimethylamino)propyl-methylamino]-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

0
Patents

695.3175 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.32478 264.6
[M+Na]+ 718.30672 262.0
[M-H]- 694.31022 273.4
[M+NH4]+ 713.35132 264.3
[M+K]+ 734.28066 260.5
[M+H-H2O]+ 678.31476 254.2
[M+HCOO]- 740.31570 272.2
[M+CH3COO]- 754.33135 289.2
[M+Na-2H]- 716.29217 262.7
[M]+ 695.31695 275.2
[M]- 695.31805 275.2
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.