CID 6478259

Chembl96994

Structural Information

Molecular Formula
C34H46N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)COC)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H46N4O8/c1-5-45-31(40)18-16-27(15-17-30(35)39)36-32(41)29(20-24-11-13-26(14-12-24)21-44-4)37-33(42)28(19-23(2)3)38-34(43)46-22-25-9-7-6-8-10-25/h6-14,16,18,23,27-29H,5,15,17,19-22H2,1-4H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,43)/b18-16+/t27-,28-,29-/m0/s1
InChIKey
OGVAWJRDQDFXSM-JTZWRHFGSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-[4-(methoxymethyl)phenyl]-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

638.33154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.33882 257.7
[M+Na]+ 661.32076 250.1
[M-H]- 637.32426 243.6
[M+NH4]+ 656.36536 245.0
[M+K]+ 677.29470 252.1
[M+H-H2O]+ 621.32880 245.9
[M+HCOO]- 683.32974 228.4
[M+CH3COO]- 697.34539 278.1
[M+Na-2H]- 659.30621 247.1
[M]+ 638.33099 223.7
[M]- 638.33209 223.7
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.