CID 6478298

Chembl97036

Structural Information

Molecular Formula
C28H42N4O6
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)C(C)C
InChI
InChI=1S/C28H42N4O6/c1-6-38-25(34)15-13-21(12-14-24(29)33)30-27(36)23(17-20-10-8-7-9-11-20)32-28(37)22(16-18(2)3)31-26(35)19(4)5/h7-11,13,15,18-19,21-23H,6,12,14,16-17H2,1-5H3,(H2,29,33)(H,30,36)(H,31,35)(H,32,37)/b15-13+/t21-,22-,23-/m0/s1
InChIKey
KDKZPKPSOMKURS-HWHSZQRNSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.31768 218.8
[M+Na]+ 553.29962 237.0
[M-H]- 529.30312 231.1
[M+NH4]+ 548.34422 231.6
[M+K]+ 569.27356 229.3
[M+H-H2O]+ 513.30766 226.3
[M+HCOO]- 575.30860 209.5
[M+CH3COO]- 589.32425 260.9
[M+Na-2H]- 551.28507 213.6
[M]+ 530.30985 210.0
[M]- 530.31095 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.