CID 6478314

Chembl1179704

Structural Information

Molecular Formula
C30H42N6O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=NC=CN1C)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H42N6O7/c1-5-42-27(38)14-12-22(11-13-25(31)37)33-28(39)24(18-26-32-15-16-36(26)4)34-29(40)23(17-20(2)3)35-30(41)43-19-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24H,5,11,13,17-19H2,1-4H3,(H2,31,37)(H,33,39)(H,34,40)(H,35,41)/b14-12+/t22-,23-,24-/m0/s1
InChIKey
SDVFYQYFFHXBRD-PGLTYONOSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(1-methylimidazol-2-yl)-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

598.3115 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31878 244.4
[M+Na]+ 621.30072 239.0
[M-H]- 597.30422 246.4
[M+NH4]+ 616.34532 240.6
[M+K]+ 637.27466 239.9
[M+H-H2O]+ 581.30876 233.0
[M+HCOO]- 643.30970 223.7
[M+CH3COO]- 657.32535 269.4
[M+Na-2H]- 619.28617 234.9
[M]+ 598.31095 246.9
[M]- 598.31205 246.9
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.