CID 357500

Nsc616635

Structural Information

Molecular Formula
C34H44N6O5
SMILES
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C34H44N6O5/c1-5-20(4)30(33(43)39-29(34(44)45)16-22-18-37-27-13-9-7-11-24(22)27)40-32(42)28(14-19(2)3)38-31(41)25(35)15-21-17-36-26-12-8-6-10-23(21)26/h6-13,17-20,25,28-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)
InChIKey
HKBCLKRVQCJQGZ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.33734 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.34462 244.8
[M+Na]+ 639.32656 239.5
[M-H]- 615.33006 246.3
[M+NH4]+ 634.37116 244.7
[M+K]+ 655.30050 238.9
[M+H-H2O]+ 599.33460 236.4
[M+HCOO]- 661.33554 254.5
[M+CH3COO]- 675.35119 271.0
[M+Na-2H]- 637.31201 259.0
[M]+ 616.33679 243.8
[M]- 616.33789 243.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.