CID 509625

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

Structural Information

Molecular Formula
C32H42N6O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN(C)C
InChI
InChI=1S/C32H42N6O5S2/c1-23(2)20-38(45(41,42)26-12-13-27-30(18-26)44-31(35-27)34-15-16-37(3)4)21-29(39)28(17-24-9-6-5-7-10-24)36-32(40)43-22-25-11-8-14-33-19-25/h5-14,18-19,23,28-29,39H,15-17,20-22H2,1-4H3,(H,34,35)(H,36,40)/t28-,29+/m0/s1
InChIKey
YRVNLZZWYDTNBH-URLMMPGGSA-N
Compound name
pyridin-3-ylmethyl 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

654.2658 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27308 246.9
[M+Na]+ 677.25502 244.8
[M-H]- 653.25852 253.6
[M+NH4]+ 672.29962 246.1
[M+K]+ 693.22896 242.1
[M+H-H2O]+ 637.26306 236.7
[M+HCOO]- 699.26400 254.8
[M+CH3COO]- 713.27965 275.7
[M+Na-2H]- 675.24047 249.1
[M]+ 654.26525 254.9
[M]- 654.26635 254.9
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.