CID 3612797

Valyl-leucyl-lysine 4-nitroanilide

Structural Information

Molecular Formula
C23H38N6O5
SMILES
CC(C)CC(C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N
InChI
InChI=1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)
InChIKey
CAJXYXPLLJDEOB-UHFFFAOYSA-N
Compound name
6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

100
References

615
Patents

478.29037 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.29765 223.9
[M+Na]+ 501.27959 240.3
[M-H]- 477.28309 236.2
[M+NH4]+ 496.32419 231.3
[M+K]+ 517.25353 232.1
[M+H-H2O]+ 461.28763 216.4
[M+HCOO]- 523.28857 214.8
[M+CH3COO]- 537.30422 247.0
[M+Na-2H]- 499.26504 216.7
[M]+ 478.28982 207.3
[M]- 478.29092 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.