CID 506739

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

Structural Information

Molecular Formula
C34H49N7O7
SMILES
CC[C@@H](C(=O)C(=O)NCC1=CC=CC=C1OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C34H49N7O7/c1-9-23(29(42)34(47)37-17-22-12-10-11-13-26(22)48-8)38-30(43)24(16-19(2)3)39-32(45)27(20(4)5)41-33(46)28(21(6)7)40-31(44)25-18-35-14-15-36-25/h10-15,18-21,23-24,27-28H,9,16-17H2,1-8H3,(H,37,47)(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t23-,24-,27-,28-/m0/s1
InChIKey
UQFYQTXDYCNQOH-LSGCGUROSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-[(2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.3693 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.37658 235.2
[M+Na]+ 690.35852 258.4
[M-H]- 666.36202 254.1
[M+NH4]+ 685.40312 254.5
[M+K]+ 706.33246 249.2
[M+H-H2O]+ 650.36656 247.0
[M+HCOO]- 712.36750 221.9
[M+CH3COO]- 726.38315 290.1
[M+Na-2H]- 688.34397 286.5
[M]+ 667.36875 227.6
[M]- 667.36985 227.6
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.