CID 513664

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

Structural Information

Molecular Formula
C29H34N4O4S2
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=CS4)O
InChI
InChI=1S/C29H34N4O4S2/c1-19(2)16-33(39(36,37)22-12-13-25-28(15-22)38-18-31-25)17-27(34)26(14-21-8-5-4-6-9-21)32-29(35)23-10-7-11-24(30)20(23)3/h4-13,15,18-19,26-27,34H,14,16-17,30H2,1-3H3,(H,32,35)/t26-,27+/m0/s1
InChIKey
OHQPBVNEDVQXIS-RRPNLBNLSA-N
Compound name
3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.20215 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.20943 231.2
[M+Na]+ 589.19137 232.7
[M-H]- 565.19487 238.3
[M+NH4]+ 584.23597 235.2
[M+K]+ 605.16531 227.8
[M+H-H2O]+ 549.19941 222.4
[M+HCOO]- 611.20035 238.9
[M+CH3COO]- 625.21600 257.1
[M+Na-2H]- 587.17682 230.8
[M]+ 566.20160 235.8
[M]- 566.20270 235.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.