CID 6477466

Nsc668429

Structural Information

Molecular Formula
C39H42N6O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)OC
InChI
InChI=1S/C39H42N6O6/c1-39(2,3)51-38(49)45-33(18-24-21-41-30-15-9-6-12-27(24)30)36(47)43-32(17-23-20-40-29-14-8-5-11-26(23)29)35(46)44-34(37(48)50-4)19-25-22-42-31-16-10-7-13-28(25)31/h5-16,20-22,32-34,40-42H,17-19H2,1-4H3,(H,43,47)(H,44,46)(H,45,49)/t32-,33-,34-/m0/s1
InChIKey
JCYZBDUZROFVAE-AFEGWXKPSA-N
Compound name
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

690.3166 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.32388 249.2
[M+Na]+ 713.30582 246.0
[M-H]- 689.30932 255.9
[M+NH4]+ 708.35042 248.1
[M+K]+ 729.27976 244.9
[M+H-H2O]+ 673.31386 241.5
[M+HCOO]- 735.31480 259.7
[M+CH3COO]- 749.33045 274.6
[M+Na-2H]- 711.29127 249.4
[M]+ 690.31605 253.1
[M]- 690.31715 253.1
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

patents stripe