CID 129907019

Methyl 4-[[(2s)-2-[[(2s)-2-acetamido-3-(4-allyloxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]butanoate

Structural Information

Molecular Formula
C25H38N4O6
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)OC
InChI
InChI=1S/C25H38N4O6/c1-4-16-35-20-12-10-19(11-13-20)17-22(28-18(2)30)25(33)29-21(8-5-6-14-26)24(32)27-15-7-9-23(31)34-3/h4,10-13,21-22H,1,5-9,14-17,26H2,2-3H3,(H,27,32)(H,28,30)(H,29,33)/t21-,22-/m0/s1
InChIKey
GSRVOUKKNBCZLZ-VXKWHMMOSA-N
Compound name
methyl 4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.27914 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.28642 223.0
[M+Na]+ 513.26836 220.1
[M-H]- 489.27186 223.5
[M+NH4]+ 508.31296 225.2
[M+K]+ 529.24230 219.3
[M+H-H2O]+ 473.27640 212.6
[M+HCOO]- 535.27734 218.9
[M+CH3COO]- 549.29299 251.6
[M+Na-2H]- 511.25381 216.1
[M]+ 490.27859 225.6
[M]- 490.27969 225.6
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.