CID 391011

Nsc689422

Structural Information

Molecular Formula
C46H56N12O7
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(CO)NC(=O)C(CC6=CN=CN6)N
InChI
InChI=1S/C46H56N12O7/c47-17-9-8-16-36(54-46(65)40(25-59)58-42(61)33(48)21-30-24-50-26-53-30)43(62)56-38(18-27-10-2-1-3-11-27)44(63)57-39(20-29-23-52-35-15-7-5-13-32(29)35)45(64)55-37(41(49)60)19-28-22-51-34-14-6-4-12-31(28)34/h1-7,10-15,22-24,26,33,36-40,51-52,59H,8-9,16-21,25,47-48H2,(H2,49,60)(H,50,53)(H,54,65)(H,55,64)(H,56,62)(H,57,63)(H,58,61)
InChIKey
NCOJDTOQRNHCNQ-UHFFFAOYSA-N
Compound name
6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]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

0
References

0
Patents

888.4395 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.44678 278.2
[M+Na]+ 911.42872 281.4
[M-H]- 887.43222 280.1
[M+NH4]+ 906.47332 281.9
[M+K]+ 927.40266 285.0
[M+H-H2O]+ 871.43676 252.8
[M+HCOO]- 933.43770 281.6
[M+CH3COO]- 947.45335 283.7
[M+Na-2H]- 909.41417 298.2
[M]+ 888.43895 325.3
[M]- 888.44005 325.3
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.