CID 509666

N-[(1s,2r)-3-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(3-methylisoxazol-5-yl)acetamide

Structural Information

Molecular Formula
C29H35N5O6S2
SMILES
CC1=NOC(=C1)CC(=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)C)O
InChI
InChI=1S/C29H35N5O6S2/c1-18(2)16-34(42(38,39)23-10-11-24-27(15-23)41-29(32-24)30-20(4)35)17-26(36)25(13-21-8-6-5-7-9-21)31-28(37)14-22-12-19(3)33-40-22/h5-12,15,18,25-26,36H,13-14,16-17H2,1-4H3,(H,31,37)(H,30,32,35)/t25-,26+/m0/s1
InChIKey
GCSQNFCMSCHSQE-IZZNHLLZSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.2029 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.21018 242.8
[M+Na]+ 636.19212 243.7
[M-H]- 612.19562 251.2
[M+NH4]+ 631.23672 244.6
[M+K]+ 652.16606 242.5
[M+H-H2O]+ 596.20016 235.6
[M+HCOO]- 658.20110 250.1
[M+CH3COO]- 672.21675 263.8
[M+Na-2H]- 634.17757 241.6
[M]+ 613.20235 251.8
[M]- 613.20345 251.8
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.