CID 5274680

Chembl192302

Structural Information

Molecular Formula
C39H58N12O6
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C39H58N12O6/c1-23(2)33(34(42)53)51-38(57)30(19-24-11-4-3-5-12-24)50-37(56)29(16-8-9-17-40)48-32(52)22-47-36(55)31(20-25-21-46-28-15-7-6-13-26(25)28)49-35(54)27(41)14-10-18-45-39(43)44/h3-7,11-13,15,21,23,27,29-31,33,46H,8-10,14,16-20,22,40-41H2,1-2H3,(H2,42,53)(H,47,55)(H,48,52)(H,49,54)(H,50,56)(H,51,57)(H4,43,44,45)/t27-,29-,30-,31-,33-/m0/s1
InChIKey
GAXZMAYHNMXQEF-PHDILBGCSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

790.4602 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.46748 277.8
[M+Na]+ 813.44942 276.9
[M-H]- 789.45292 280.9
[M+NH4]+ 808.49402 280.9
[M+K]+ 829.42336 280.1
[M+H-H2O]+ 773.45746 254.7
[M+HCOO]- 835.45840 280.7
[M+CH3COO]- 849.47405 282.9
[M+Na-2H]- 811.43487 315.7
[M]+ 790.45965 324.0
[M]- 790.46075 324.0
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.