CID 16727948

(2s)-5-guanidino-n-[10-[[(2s)-5-guanidino-2-[(2-phenylacetyl)amino]pentanoyl]amino]decyl]-2-[(2-phenylacetyl)amino]pentanamide

Structural Information

Molecular Formula
C38H60N10O4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C38H60N10O4/c39-37(40)45-25-15-21-31(47-33(49)27-29-17-9-7-10-18-29)35(51)43-23-13-5-3-1-2-4-6-14-24-44-36(52)32(22-16-26-46-38(41)42)48-34(50)28-30-19-11-8-12-20-30/h7-12,17-20,31-32H,1-6,13-16,21-28H2,(H,43,51)(H,44,52)(H,47,49)(H,48,50)(H4,39,40,45)(H4,41,42,46)/t31-,32-/m0/s1
InChIKey
NMGZPYXXTHNKHG-ACHIHNKUSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[10-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]decyl]-2-[(2-phenylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.4799 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.48718 269.3
[M+Na]+ 743.46912 270.7
[M-H]- 719.47262 269.6
[M+NH4]+ 738.51372 272.2
[M+K]+ 759.44306 269.9
[M+H-H2O]+ 703.47716 248.2
[M+HCOO]- 765.47810 272.6
[M+CH3COO]- 779.49375 311.1
[M+Na-2H]- 741.45457 308.6
[M]+ 720.47935 310.3
[M]- 720.48045 310.3
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.