CID 391010

Nsc689420

Structural Information

Molecular Formula
C46H56N12O6S
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CC6=CN=CN6)N
InChI
InChI=1S/C46H56N12O6S/c47-17-9-8-16-36(54-46(64)40(25-65)58-42(60)33(48)21-30-24-50-26-53-30)43(61)56-38(18-27-10-2-1-3-11-27)44(62)57-39(20-29-23-52-35-15-7-5-13-32(29)35)45(63)55-37(41(49)59)19-28-22-51-34-14-6-4-12-31(28)34/h1-7,10-15,22-24,26,33,36-40,51-52,65H,8-9,16-21,25,47-48H2,(H2,49,59)(H,50,53)(H,54,64)(H,55,63)(H,56,61)(H,57,62)(H,58,60)
InChIKey
CEMAKGYCEDBVQU-UHFFFAOYSA-N
Compound name
6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.4166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.42388 288.2
[M+Na]+ 927.40582 293.9
[M-H]- 903.40932 291.1
[M+NH4]+ 922.45042 293.2
[M+K]+ 943.37976 295.6
[M+H-H2O]+ 887.41386 264.0
[M+HCOO]- 949.41480 292.6
[M+CH3COO]- 963.43045 294.5
[M+Na-2H]- 925.39127 308.1
[M]+ 904.41605 342.3
[M]- 904.41715 342.3
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.