CID 509648

(3s)-tetrahydro-3-furanyl (1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propylcarbamate

Structural Information

Molecular Formula
C33H46N6O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCN(CC5)C
InChI
InChI=1S/C33H46N6O7S2/c1-23(2)19-39(20-29(40)28(17-24-7-5-4-6-8-24)35-33(42)46-25-11-16-45-22-25)48(43,44)26-9-10-27-30(18-26)47-32(34-27)36-31(41)21-38-14-12-37(3)13-15-38/h4-10,18,23,25,28-29,40H,11-17,19-22H2,1-3H3,(H,35,42)(H,34,36,41)/t25-,28-,29+/m0/s1
InChIKey
GLVHYPBDKOUFIH-OWPQXHQJSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.2869 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.29418 248.3
[M+Na]+ 725.27612 243.6
[M-H]- 701.27962 256.0
[M+NH4]+ 720.32072 244.4
[M+K]+ 741.25006 243.9
[M+H-H2O]+ 685.28416 241.4
[M+HCOO]- 747.28510 248.5
[M+CH3COO]- 761.30075 277.0
[M+Na-2H]- 723.26157 246.5
[M]+ 702.28635 251.7
[M]- 702.28745 251.7
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.