CID 6476985

Boc-ile-.delta.phe-trp

Structural Information

Molecular Formula
C31H38N4O6
SMILES
CC[C@H](C)[C@@H](C(=O)N/C(=C/C1=CC=CC=C1)/C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H38N4O6/c1-6-19(2)26(35-30(40)41-31(3,4)5)28(37)33-24(16-20-12-8-7-9-13-20)27(36)34-25(29(38)39)17-21-18-32-23-15-11-10-14-22(21)23/h7-16,18-19,25-26,32H,6,17H2,1-5H3,(H,33,37)(H,34,36)(H,35,40)(H,38,39)/b24-16+/t19-,25-,26-/m0/s1
InChIKey
QTVZNMOJALRMKI-RYGNTHIFSA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-[[(E)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2791 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28638 235.2
[M+Na]+ 585.26832 231.8
[M-H]- 561.27182 237.5
[M+NH4]+ 580.31292 237.1
[M+K]+ 601.24226 230.7
[M+H-H2O]+ 545.27636 226.3
[M+HCOO]- 607.27730 247.0
[M+CH3COO]- 621.29295 256.7
[M+Na-2H]- 583.25377 230.4
[M]+ 562.27855 235.4
[M]- 562.27965 235.4
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.