CID 506661

[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] n-(1,3-benzothiazol-6-yl)carbamate

Structural Information

Molecular Formula
C32H40N8O7S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)NC3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C32H40N8O7S/c1-6-19(15-41)36-29(43)24-12-21(47-32(46)37-20-7-8-22-25(11-20)48-16-35-22)14-40(24)31(45)27(18(4)5)39-30(44)26(17(2)3)38-28(42)23-13-33-9-10-34-23/h7-11,13,15-19,21,24,26-27H,6,12,14H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t19-,21+,24-,26-,27-/m0/s1
InChIKey
AAJATFDAPJEYIZ-YNFLJHMJSA-N
Compound name
[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-6-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.27405 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.28133 248.2
[M+Na]+ 703.26327 243.3
[M-H]- 679.26677 253.8
[M+NH4]+ 698.30787 244.6
[M+K]+ 719.23721 244.9
[M+H-H2O]+ 663.27131 239.7
[M+HCOO]- 725.27225 254.8
[M+CH3COO]- 739.28790 281.1
[M+Na-2H]- 701.24872 258.2
[M]+ 680.27350 283.3
[M]- 680.27460 283.3
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.