CID 5486901

Z-ala-ala-lys-mna

Structural Information

Molecular Formula
C31H39N5O6
SMILES
C[C@@H](C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H39N5O6/c1-20(33-28(37)21(2)34-31(40)42-19-22-11-5-4-6-12-22)29(38)36-26(15-9-10-16-32)30(39)35-24-17-23-13-7-8-14-25(23)27(18-24)41-3/h4-8,11-14,17-18,20-21,26H,9-10,15-16,19,32H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38)/t20?,21-,26-/m0/s1
InChIKey
UQMLGUGORCPCIU-ZVTMKPAUSA-N
Compound name
benzyl N-[(2S)-1-[[1-[[(2S)-6-amino-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

577.29004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.29732 238.5
[M+Na]+ 600.27926 234.1
[M-H]- 576.28276 242.8
[M+NH4]+ 595.32386 239.6
[M+K]+ 616.25320 234.4
[M+H-H2O]+ 560.28730 227.0
[M+HCOO]- 622.28824 255.8
[M+CH3COO]- 636.30389 270.7
[M+Na-2H]- 598.26471 234.7
[M]+ 577.28949 239.3
[M]- 577.29059 239.3
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.