CID 6478295

Chembl94663

Structural Information

Molecular Formula
C31H40N4O6
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)C2=CC=CC=C2
InChI
InChI=1S/C31H40N4O6/c1-4-41-28(37)18-16-24(15-17-27(32)36)33-30(39)26(20-22-11-7-5-8-12-22)35-31(40)25(19-21(2)3)34-29(38)23-13-9-6-10-14-23/h5-14,16,18,21,24-26H,4,15,17,19-20H2,1-3H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b18-16+/t24-,25-,26-/m0/s1
InChIKey
IINMNDKWYLAFIQ-HPZDBFTFSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2948 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30208 241.5
[M+Na]+ 587.28402 235.6
[M-H]- 563.28752 244.4
[M+NH4]+ 582.32862 241.9
[M+K]+ 603.25796 235.2
[M+H-H2O]+ 547.29206 230.3
[M+HCOO]- 609.29300 256.8
[M+CH3COO]- 623.30865 264.9
[M+Na-2H]- 585.26947 232.1
[M]+ 564.29425 240.8
[M]- 564.29535 240.8
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.