CID 506666

[(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-(3-nitrophenyl)carbamate

Structural Information

Molecular Formula
C31H40N8O9
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=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C31H40N8O9/c1-6-19(16-40)34-28(42)24-13-22(48-31(45)35-20-8-7-9-21(12-20)39(46)47)15-38(24)30(44)26(18(4)5)37-29(43)25(17(2)3)36-27(41)23-14-32-10-11-33-23/h7-12,14,16-19,22,24-26H,6,13,15H2,1-5H3,(H,34,42)(H,35,45)(H,36,41)(H,37,43)/t19-,22+,24-,25-,26-/m0/s1
InChIKey
BTIVQRRDEWORNX-QEZOGQQESA-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-(3-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.2918 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29908 241.1
[M+Na]+ 691.28102 242.6
[M-H]- 667.28452 243.1
[M+NH4]+ 686.32562 244.5
[M+K]+ 707.25496 236.0
[M+H-H2O]+ 651.28906 220.8
[M+HCOO]- 713.29000 245.7
[M+CH3COO]- 727.30565 274.2
[M+Na-2H]- 689.26647 271.7
[M]+ 668.29125 287.3
[M]- 668.29235 287.3
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.