CID 509665

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

Structural Information

Molecular Formula
C32H38N4O6S2
SMILES
CC1=C(C=CC=C1O)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)N(C)C(=O)C)O
InChI
InChI=1S/C32H38N4O6S2/c1-20(2)18-36(44(41,42)24-14-15-26-30(17-24)43-32(34-26)35(5)22(4)37)19-29(39)27(16-23-10-7-6-8-11-23)33-31(40)25-12-9-13-28(38)21(25)3/h6-15,17,20,27,29,38-39H,16,18-19H2,1-5H3,(H,33,40)/t27-,29+/m0/s1
InChIKey
QVEBTNROYMPPPR-LMSSTIIKSA-N
Compound name
N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.22327 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.23055 246.7
[M+Na]+ 661.21249 245.8
[M-H]- 637.21599 254.0
[M+NH4]+ 656.25709 247.6
[M+K]+ 677.18643 243.8
[M+H-H2O]+ 621.22053 238.0
[M+HCOO]- 683.22147 252.4
[M+CH3COO]- 697.23712 271.6
[M+Na-2H]- 659.19794 245.2
[M]+ 638.22272 254.4
[M]- 638.22382 254.4
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.