CID 12004029

(2s)-5-guanidino-n-[12-[[(2s)-5-guanidino-2-[(2-phenylacetyl)amino]pentanoyl]amino]dodecyl]-2-[(2-phenylacetyl)amino]pentanamide

Structural Information

Molecular Formula
C40H64N10O4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C40H64N10O4/c41-39(42)47-27-17-23-33(49-35(51)29-31-19-11-9-12-20-31)37(53)45-25-15-7-5-3-1-2-4-6-8-16-26-46-38(54)34(24-18-28-48-40(43)44)50-36(52)30-32-21-13-10-14-22-32/h9-14,19-22,33-34H,1-8,15-18,23-30H2,(H,45,53)(H,46,54)(H,49,51)(H,50,52)(H4,41,42,47)(H4,43,44,48)/t33-,34-/m0/s1
InChIKey
UHVWMGHTFFJYKC-HEVIKAOCSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[12-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]dodecyl]-2-[(2-phenylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.5112 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.51848 274.9
[M+Na]+ 771.50042 276.3
[M-H]- 747.50392 275.2
[M+NH4]+ 766.54502 277.8
[M+K]+ 787.47436 275.3
[M+H-H2O]+ 731.50846 253.6
[M+HCOO]- 793.50940 278.1
[M+CH3COO]- 807.52505 316.1
[M+Na-2H]- 769.48587 314.3
[M]+ 748.51065 315.8
[M]- 748.51175 315.8
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.