CID 6478244

Chembl94553

Structural Information

Molecular Formula
C26H38N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C26H38N4O7/c1-5-36-23(32)14-12-20(11-13-22(27)31)29-24(33)18(4)28-25(34)21(15-17(2)3)30-26(35)37-16-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21H,5,11,13,15-16H2,1-4H3,(H2,27,31)(H,28,34)(H,29,33)(H,30,35)/b14-12+/t18-,20-,21-/m0/s1
InChIKey
SHQPUDDZGMMSEP-SBLOHYEMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.27405 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.28133 216.8
[M+Na]+ 541.26327 234.4
[M-H]- 517.26677 229.2
[M+NH4]+ 536.30787 228.8
[M+K]+ 557.23721 225.1
[M+H-H2O]+ 501.27131 219.4
[M+HCOO]- 563.27225 210.6
[M+CH3COO]- 577.28790 256.0
[M+Na-2H]- 539.24872 219.7
[M]+ 518.27350 208.0
[M]- 518.27460 208.0
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.