CID 12004055

(2s)-5-guanidino-n-[14-[[(2s)-5-guanidino-2-[(2-phenylacetyl)amino]pentanoyl]amino]tetradecyl]-2-[(2-phenylacetyl)amino]pentanamide

Structural Information

Molecular Formula
C42H68N10O4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C42H68N10O4/c43-41(44)49-29-19-25-35(51-37(53)31-33-21-13-11-14-22-33)39(55)47-27-17-9-7-5-3-1-2-4-6-8-10-18-28-48-40(56)36(26-20-30-50-42(45)46)52-38(54)32-34-23-15-12-16-24-34/h11-16,21-24,35-36H,1-10,17-20,25-32H2,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50)/t35-,36-/m0/s1
InChIKey
DSUQFJMIFXWSEG-ZPGRZCPFSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[14-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]tetradecyl]-2-[(2-phenylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.5425 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.54978 280.5
[M+Na]+ 799.53172 281.9
[M-H]- 775.53522 280.8
[M+NH4]+ 794.57632 283.3
[M+K]+ 815.50566 280.5
[M+H-H2O]+ 759.53976 259.0
[M+HCOO]- 821.54070 283.5
[M+CH3COO]- 835.55635 321.1
[M+Na-2H]- 797.51717 319.9
[M]+ 776.54195 321.2
[M]- 776.54305 321.2
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.