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]+ 531.317676 218.8
[M+Na]+ 553.299618 237.0
[M-H]- 529.303124 231.1
[M+NH4]+ 548.344223 231.6
[M+K]+ 569.273558 229.3
[M+H-H2O]+ 513.307660 226.3
[M+HCOO]- 575.308601 209.5
[M+CH3COO]- 589.324251 260.9
[M+Na-2H]- 551.285066 213.6
[M]+ 530.30985142 210.0
[M]- 530.31094858 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

literature stripe

Patent stripe

No patent data available for this compound.