CID 509623

(3s)-5-oxo-3-pyrrolidinyl (1s,2r)-1-benzyl-3-[({2-[(n,n-dimethylglycyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C30H40N6O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CC(=O)NC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN(C)C
InChI
InChI=1S/C30H40N6O7S2/c1-19(2)16-36(45(41,42)22-10-11-23-26(14-22)44-29(32-23)34-28(39)18-35(3)4)17-25(37)24(12-20-8-6-5-7-9-20)33-30(40)43-21-13-27(38)31-15-21/h5-11,14,19,21,24-25,37H,12-13,15-18H2,1-4H3,(H,31,38)(H,33,40)(H,32,34,39)/t21-,24-,25+/m0/s1
InChIKey
RDNPUKIWHJBUDN-GVXSCFBNSA-N
Compound name
[(3S)-5-oxopyrrolidin-3-yl] N-[(2S,3R)-4-[[2-[[2-(dimethylamino)acetyl]amino]-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

660.24 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.24728 245.0
[M+Na]+ 683.22922 241.4
[M-H]- 659.23272 251.2
[M+NH4]+ 678.27382 245.1
[M+K]+ 699.20316 241.2
[M+H-H2O]+ 643.23726 237.9
[M+HCOO]- 705.23820 250.2
[M+CH3COO]- 719.25385 273.8
[M+Na-2H]- 681.21467 244.2
[M]+ 660.23945 250.8
[M]- 660.24055 250.8
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.