CID 506736

L-leucinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n1-[(1s)-1-ethyl-3-methoxy-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C27H42N6O7
SMILES
CC[C@@H](C(=O)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C1=NC=CN=C1
InChI
InChI=1S/C27H42N6O7/c1-9-17(22(34)27(39)40-8)30-23(35)18(12-14(2)3)31-25(37)20(15(4)5)33-26(38)21(16(6)7)32-24(36)19-13-28-10-11-29-19/h10-11,13-18,20-21H,9,12H2,1-8H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t17-,18-,20-,21-/m0/s1
InChIKey
UXZQCANMDNHNSN-QIJZPMMNSA-N
Compound name
methyl (3S)-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]-2-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3115 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.31878 222.8
[M+Na]+ 585.30072 243.8
[M-H]- 561.30422 240.7
[M+NH4]+ 580.34532 242.8
[M+K]+ 601.27466 236.4
[M+H-H2O]+ 545.30876 229.7
[M+HCOO]- 607.30970 208.2
[M+CH3COO]- 621.32535 268.1
[M+Na-2H]- 583.28617 220.0
[M]+ 562.31095 217.0
[M]- 562.31205 217.0
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.