CID 509641

Tetrahydro-3-furanyl (1s,2r)-1-benzyl-3-[[(2-{[2-(dimethylamino)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C30H43N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN(C)C
InChI
InChI=1S/C30H43N5O6S2/c1-21(2)18-35(43(38,39)24-10-11-25-28(17-24)42-29(32-25)31-13-14-34(3)4)19-27(36)26(16-22-8-6-5-7-9-22)33-30(37)41-23-12-15-40-20-23/h5-11,17,21,23,26-27,36H,12-16,18-20H2,1-4H3,(H,31,32)(H,33,37)/t23?,26-,27+/m0/s1
InChIKey
KRLZUGUOORSXFA-AUHZSHLXSA-N
Compound name
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

2
Patents

633.2655 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.27278 245.5
[M+Na]+ 656.25472 242.6
[M-H]- 632.25822 254.3
[M+NH4]+ 651.29932 247.6
[M+K]+ 672.22866 243.0
[M+H-H2O]+ 616.26276 237.9
[M+HCOO]- 678.26370 253.1
[M+CH3COO]- 692.27935 271.1
[M+Na-2H]- 654.24017 244.8
[M]+ 633.26495 253.1
[M]- 633.26605 253.1
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.