CID 6478243

Chembl98668

Structural Information

Molecular Formula
C25H36N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H36N4O7/c1-4-35-23(32)13-11-19(10-12-21(26)30)28-22(31)15-27-24(33)20(14-17(2)3)29-25(34)36-16-18-8-6-5-7-9-18/h5-9,11,13,17,19-20H,4,10,12,14-16H2,1-3H3,(H2,26,30)(H,27,33)(H,28,31)(H,29,34)/b13-11+/t19-,20-/m0/s1
InChIKey
KWVVLGQGIMGCIM-IALFWVKVSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.2584 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.26568 224.9
[M+Na]+ 527.24762 232.4
[M-H]- 503.25112 226.5
[M+NH4]+ 522.29222 225.6
[M+K]+ 543.22156 221.7
[M+H-H2O]+ 487.25566 214.6
[M+HCOO]- 549.25660 211.6
[M+CH3COO]- 563.27225 252.3
[M+Na-2H]- 525.23307 216.7
[M]+ 504.25785 206.1
[M]- 504.25895 206.1
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.