CID 6478297

Chembl329254

Structural Information

Molecular Formula
C26H38N4O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C26H38N4O6/c1-5-36-24(33)14-12-20(11-13-23(27)32)29-25(34)22(16-19-9-7-6-8-10-19)30-26(35)21(15-17(2)3)28-18(4)31/h6-10,12,14,17,20-22H,5,11,13,15-16H2,1-4H3,(H2,27,32)(H,28,31)(H,29,34)(H,30,35)/b14-12+/t20-,21-,22-/m0/s1
InChIKey
GUKXLXUYXRSIQK-VHBQGUNHSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.27914 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.28642 227.5
[M+Na]+ 525.26836 223.2
[M-H]- 501.27186 225.8
[M+NH4]+ 520.31296 225.4
[M+K]+ 541.24230 223.7
[M+H-H2O]+ 485.27640 217.7
[M+HCOO]- 547.27734 207.8
[M+CH3COO]- 561.29299 254.5
[M+Na-2H]- 523.25381 217.4
[M]+ 502.27859 205.1
[M]- 502.27969 205.1
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.