CID 6478258

Chembl94659

Structural Information

Molecular Formula
C34H46N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)CCO)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H46N4O8/c1-4-45-31(41)17-15-27(14-16-30(35)40)36-32(42)29(21-25-12-10-24(11-13-25)18-19-39)37-33(43)28(20-23(2)3)38-34(44)46-22-26-8-6-5-7-9-26/h5-13,15,17,23,27-29,39H,4,14,16,18-22H2,1-3H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b17-15+/t27-,28-,29-/m0/s1
InChIKey
SXGDHRNASCRYJQ-KKLGGMJFSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-[4-(2-hydroxyethyl)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 257.0
[M+Na]+ 661.32076 247.2
[M-H]- 637.32426 241.2
[M+NH4]+ 656.36536 240.8
[M+K]+ 677.29470 250.4
[M+H-H2O]+ 621.32880 245.5
[M+HCOO]- 683.32974 224.9
[M+CH3COO]- 697.34539 276.4
[M+Na-2H]- 659.30621 246.0
[M]+ 638.33099 220.5
[M]- 638.33209 220.5
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.