CID 6918526

Ep-80661

Structural Information

Molecular Formula
C34H46N8O4
SMILES
CC1=C(C2=CC=CC=C2N1)C[C@H](C(=O)N[C@H](CC3=C(NC4=CC=CC=C43)C)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CCCN
InChI
InChI=1S/C34H46N8O4/c1-20-24(22-10-3-5-12-26(22)38-20)18-29(40-31(43)15-9-17-36)33(45)42-30(34(46)41-28(32(37)44)14-7-8-16-35)19-25-21(2)39-27-13-6-4-11-23(25)27/h3-6,10-13,28-30,38-39H,7-9,14-19,35-36H2,1-2H3,(H2,37,44)(H,40,43)(H,41,46)(H,42,45)/t28-,29+,30+/m0/s1
InChIKey
JFBBNFPYYXHGIO-FRXPANAUSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(4-aminobutanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

630.3642 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.37148 247.8
[M+Na]+ 653.35342 253.5
[M-H]- 629.35692 248.1
[M+NH4]+ 648.39802 251.9
[M+K]+ 669.32736 254.5
[M+H-H2O]+ 613.36146 227.6
[M+HCOO]- 675.36240 252.8
[M+CH3COO]- 689.37805 280.9
[M+Na-2H]- 651.33887 269.0
[M]+ 630.36365 287.1
[M]- 630.36475 287.1
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.