CID 455738

Dec-rkrr-psi[ch2nh]-flgf-nh2

Structural Information

Molecular Formula
C60H103N19O8
SMILES
CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C60H103N19O8/c1-4-5-6-7-8-9-16-30-50(80)75-44(28-20-33-70-59(65)66)55(85)77-45(27-17-18-31-61)56(86)78-46(29-21-34-71-60(67)68)54(84)74-43(26-19-32-69-58(63)64)38-72-48(37-42-24-14-11-15-25-42)57(87)79-49(35-40(2)3)53(83)73-39-51(81)76-47(52(62)82)36-41-22-12-10-13-23-41/h10-15,22-25,40,43-49,72H,4-9,16-21,26-39,61H2,1-3H3,(H2,62,82)(H,73,83)(H,74,84)(H,75,80)(H,76,81)(H,77,85)(H,78,86)(H,79,87)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
FCDMGIXZKGYVMI-BHBHXYCSSA-N
Compound name
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1217.8237 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.8310 323.2
[M+Na]+ 1240.8129 313.4
[M-H]- 1216.8164 327.3
[M+NH4]+ 1235.8575 322.3
[M+K]+ 1256.7869 318.6
[M+H-H2O]+ 1200.8210 297.7
[M+HCOO]- 1262.8219 320.5
[M+CH3COO]- 1276.8376 321.0
[M+Na-2H]- 1238.7984 374.8
[M]+ 1217.8232 350.0
[M]- 1217.8242 350.0
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.