CID 6478286

Chembl318699

Structural Information

Molecular Formula
C31H41N5O7
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)OCC2=CC=NC=C2
InChI
InChI=1S/C31H41N5O7/c1-4-42-28(38)13-11-24(10-12-27(32)37)34-29(39)26(19-22-8-6-5-7-9-22)35-30(40)25(18-21(2)3)36-31(41)43-20-23-14-16-33-17-15-23/h5-9,11,13-17,21,24-26H,4,10,12,18-20H2,1-3H3,(H2,32,37)(H,34,39)(H,35,40)(H,36,41)/b13-11+/t24-,25-,26-/m0/s1
InChIKey
CHVMBWSVFPFMNI-LPKHULRCSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.3006 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.30788 244.5
[M+Na]+ 618.28982 238.3
[M-H]- 594.29332 246.4
[M+NH4]+ 613.33442 234.7
[M+K]+ 634.26376 238.9
[M+H-H2O]+ 578.29786 232.6
[M+HCOO]- 640.29880 259.0
[M+CH3COO]- 654.31445 268.9
[M+Na-2H]- 616.27527 236.6
[M]+ 595.30005 245.7
[M]- 595.30115 245.7
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.