CID 509634

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-3-[[(2-{[2-(dimethylamino)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C30H40N6O5S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN(C)C
InChI
InChI=1S/C30H40N6O5S3/c1-21(2)17-36(44(39,40)24-10-11-25-28(15-24)43-29(33-25)32-12-13-35(3)4)18-27(37)26(14-22-8-6-5-7-9-22)34-30(38)41-19-23-16-31-20-42-23/h5-11,15-16,20-21,26-27,37H,12-14,17-19H2,1-4H3,(H,32,33)(H,34,38)/t26-,27+/m0/s1
InChIKey
JUACMAYUKRSKSI-RRPNLBNLSA-N
Compound name
1,3-thiazol-5-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

660.2222 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.22948 246.3
[M+Na]+ 683.21142 245.4
[M-H]- 659.21492 253.0
[M+NH4]+ 678.25602 247.9
[M+K]+ 699.18536 242.1
[M+H-H2O]+ 643.21946 239.0
[M+HCOO]- 705.22040 250.6
[M+CH3COO]- 719.23605 272.1
[M+Na-2H]- 681.19687 248.7
[M]+ 660.22165 254.6
[M]- 660.22275 254.6
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.