CID 6478299

Chembl95381

Structural Information

Molecular Formula
C29H44N4O6
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)C
InChI
InChI=1S/C29H44N4O6/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1
InChIKey
JQJBYZLCSYUTRP-KBIRPJCSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.3261 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.33338 216.4
[M+Na]+ 567.31532 233.9
[M-H]- 543.31882 229.7
[M+NH4]+ 562.35992 229.2
[M+K]+ 583.28926 227.3
[M+H-H2O]+ 527.32336 218.0
[M+HCOO]- 589.32430 210.1
[M+CH3COO]- 603.33995 262.5
[M+Na-2H]- 565.30077 211.0
[M]+ 544.32555 209.1
[M]- 544.32665 209.1
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.