CID 497882

Fffr-nh2

Structural Information

Molecular Formula
C33H42N8O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C33H42N8O4/c34-25(19-22-11-4-1-5-12-22)30(43)40-27(20-23-13-6-2-7-14-23)32(45)41-28(21-24-15-8-3-9-16-24)31(44)39-26(29(35)42)17-10-18-38-33(36)37/h1-9,11-16,25-28H,10,17-21,34H2,(H2,35,42)(H,39,44)(H,40,43)(H,41,45)(H4,36,37,38)/t25-,26-,27-,28-/m0/s1
InChIKey
MFWAAHXAZCOWNH-LJWNLINESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3329 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.34018 243.5
[M+Na]+ 637.32212 235.0
[M-H]- 613.32562 249.2
[M+NH4]+ 632.36672 240.4
[M+K]+ 653.29606 236.0
[M+H-H2O]+ 597.33016 230.7
[M+HCOO]- 659.33110 262.4
[M+CH3COO]- 673.34675 285.6
[M+Na-2H]- 635.30757 286.3
[M]+ 614.33235 235.8
[M]- 614.33345 235.8
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.