CID 513659

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

Structural Information

Molecular Formula
C28H32N4O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C28H32N4O5S2/c1-20(2)16-32(39(35,36)23-10-11-24-27(14-23)38-19-30-24)17-26(33)25(13-21-7-4-3-5-8-21)31-28(34)37-18-22-9-6-12-29-15-22/h3-12,14-15,19-20,25-26,33H,13,16-18H2,1-2H3,(H,31,34)/t25-,26+/m0/s1
InChIKey
FWTNGEBRBFARJH-IZZNHLLZSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.1814 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.18868 229.2
[M+Na]+ 591.17062 230.5
[M-H]- 567.17412 235.6
[M+NH4]+ 586.21522 232.0
[M+K]+ 607.14456 226.3
[M+H-H2O]+ 551.17866 220.1
[M+HCOO]- 613.17960 236.4
[M+CH3COO]- 627.19525 250.9
[M+Na-2H]- 589.15607 230.9
[M]+ 568.18085 235.9
[M]- 568.18195 235.9
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.