CID 485281

4-phenylbutyroyl-try-glu-leu-oh

Structural Information

Molecular Formula
C30H39N3O7
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCCC2=CC=CC=C2
InChI
InChI=1S/C30H39N3O7/c1-20(2)17-23(19-34)31-29(39)25(15-16-28(37)38)33-30(40)26(18-22-11-13-24(35)14-12-22)32-27(36)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-14,19-20,23,25-26,35H,6,9-10,15-18H2,1-2H3,(H,31,39)(H,32,36)(H,33,40)(H,37,38)/t23-,25-,26-/m0/s1
InChIKey
QGRXWYOWGFTUGN-RNXOBYDBSA-N
Compound name
(4S)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-5-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.2788 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28608 235.7
[M+Na]+ 576.26802 230.6
[M-H]- 552.27152 236.8
[M+NH4]+ 571.31262 236.0
[M+K]+ 592.24196 229.8
[M+H-H2O]+ 536.27606 225.2
[M+HCOO]- 598.27700 248.9
[M+CH3COO]- 612.29265 257.7
[M+Na-2H]- 574.25347 227.0
[M]+ 553.27825 235.9
[M]- 553.27935 235.9
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.