CID 484311

(2r,3s)-3-{2-[2-acetylamino-3-(1h-indol-2-yl)-propanoylamino]-3-methyl-butanoylamino}-2-hydroxy-4-phenyl-butyric acid methyl ester

Structural Information

Molecular Formula
C29H36N4O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)OC)O)NC(=O)C(CC2=CC3=CC=CC=C3N2)NC(=O)C
InChI
InChI=1S/C29H36N4O6/c1-17(2)25(28(37)32-23(26(35)29(38)39-4)14-19-10-6-5-7-11-19)33-27(36)24(30-18(3)34)16-21-15-20-12-8-9-13-22(20)31-21/h5-13,15,17,23-26,31,35H,14,16H2,1-4H3,(H,30,34)(H,32,37)(H,33,36)/t23-,24?,25?,26+/m0/s1
InChIKey
UCTHLEJXXRLPNG-LKIFIEJRSA-N
Compound name
methyl (2R,3S)-3-[[2-[[2-acetamido-3-(1H-indol-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.2635 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.27078 228.8
[M+Na]+ 559.25272 225.2
[M-H]- 535.25622 231.0
[M+NH4]+ 554.29732 231.4
[M+K]+ 575.22666 224.9
[M+H-H2O]+ 519.26076 219.4
[M+HCOO]- 581.26170 241.6
[M+CH3COO]- 595.27735 253.5
[M+Na-2H]- 557.23817 222.2
[M]+ 536.26295 229.0
[M]- 536.26405 229.0
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.