CID 509631

[(3s,4r)-4-(dimethylamino)tetrahydrofuran-3-yl] n-[(1s,2r)-1-benzyl-3-[[2-(2-dimethylaminoethylamino)-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C32H48N6O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2COC[C@H]2N(C)C)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN(C)C
InChI
InChI=1S/C32H48N6O6S2/c1-22(2)18-38(46(41,42)24-12-13-25-30(17-24)45-31(34-25)33-14-15-36(3)4)19-28(39)26(16-23-10-8-7-9-11-23)35-32(40)44-29-21-43-20-27(29)37(5)6/h7-13,17,22,26-29,39H,14-16,18-21H2,1-6H3,(H,33,34)(H,35,40)/t26-,27+,28+,29+/m0/s1
InChIKey
LNLXYKVCAMRDFH-AMSOURPBSA-N
Compound name
[(3S,4R)-4-(dimethylamino)oxolan-3-yl] N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3077 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.31498 256.4
[M+Na]+ 699.29692 252.2
[M-H]- 675.30042 266.3
[M+NH4]+ 694.34152 257.2
[M+K]+ 715.27086 254.2
[M+H-H2O]+ 659.30496 248.4
[M+HCOO]- 721.30590 264.5
[M+CH3COO]- 735.32155 285.5
[M+Na-2H]- 697.28237 255.4
[M]+ 676.30715 265.4
[M]- 676.30825 265.4
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.