CID 16727946

(2s)-5-guanidino-n-[6-[[(2s)-5-guanidino-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexyl]-2-[(2-phenylacetyl)amino]pentanamide

Structural Information

Molecular Formula
C34H52N10O4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C34H52N10O4/c35-33(36)41-21-11-17-27(43-29(45)23-25-13-5-3-6-14-25)31(47)39-19-9-1-2-10-20-40-32(48)28(18-12-22-42-34(37)38)44-30(46)24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,1-2,9-12,17-24H2,(H,39,47)(H,40,48)(H,43,45)(H,44,46)(H4,35,36,41)(H4,37,38,42)/t27-,28-/m0/s1
InChIKey
MWZOMOJANCSYQH-NSOVKSMOSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[6-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexyl]-2-[(2-phenylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.4173 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.42458 258.1
[M+Na]+ 687.40652 259.4
[M-H]- 663.41002 258.3
[M+NH4]+ 682.45112 261.1
[M+K]+ 703.38046 259.2
[M+H-H2O]+ 647.41456 237.3
[M+HCOO]- 709.41550 261.7
[M+CH3COO]- 723.43115 300.8
[M+Na-2H]- 685.39197 297.1
[M]+ 664.41675 299.2
[M]- 664.41785 299.2
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.