CID 506660

[(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-nitro-4-(1-piperidyl)phenyl]carbamate

Structural Information

Molecular Formula
C36H49N9O9
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(=C(C=C3)N4CCCCC4)[N+](=O)[O-]
InChI
InChI=1S/C36H49N9O9/c1-6-23(20-46)39-33(48)29-17-25(54-36(51)40-24-10-11-27(28(16-24)45(52)53)43-14-8-7-9-15-43)19-44(29)35(50)31(22(4)5)42-34(49)30(21(2)3)41-32(47)26-18-37-12-13-38-26/h10-13,16,18,20-23,25,29-31H,6-9,14-15,17,19H2,1-5H3,(H,39,48)(H,40,51)(H,41,47)(H,42,49)/t23-,25+,29-,30-,31-/m0/s1
InChIKey
RUZIEVLRAKLVNQ-VZSHYEJTSA-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-nitro-4-piperidin-1-ylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3653 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.37258 253.2
[M+Na]+ 774.35452 254.0
[M-H]- 750.35802 253.5
[M+NH4]+ 769.39912 255.7
[M+K]+ 790.32846 246.7
[M+H-H2O]+ 734.36256 231.4
[M+HCOO]- 796.36350 256.7
[M+CH3COO]- 810.37915 289.2
[M+Na-2H]- 772.33997 282.3
[M]+ 751.36475 297.8
[M]- 751.36585 297.8
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.