CID 5276463

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

Structural Information

Molecular Formula
C30H37N5O4S2
SMILES
CC1=C(C=CC=C1N)C(=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)NC)O
InChI
InChI=1S/C30H37N5O4S2/c1-19(2)17-35(41(38,39)22-13-14-25-28(16-22)40-30(32-4)34-25)18-27(36)26(15-21-9-6-5-7-10-21)33-29(37)23-11-8-12-24(31)20(23)3/h5-14,16,19,26-27,36H,15,17-18,31H2,1-4H3,(H,32,34)(H,33,37)/t26-,27+/m0/s1
InChIKey
CMAKMJNAFNGYPU-RRPNLBNLSA-N
Compound name
3-amino-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.2287 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.23598 236.5
[M+Na]+ 618.21792 237.2
[M-H]- 594.22142 243.5
[M+NH4]+ 613.26252 239.2
[M+K]+ 634.19186 232.6
[M+H-H2O]+ 578.22596 227.5
[M+HCOO]- 640.22690 244.7
[M+CH3COO]- 654.24255 266.3
[M+Na-2H]- 616.20337 236.6
[M]+ 595.22815 241.2
[M]- 595.22925 241.2
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.