CID 493014

2-[3-[3-[[(2s)-2-[3-[6-[[3-(3,8-diamino-5-methyl-phenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]propanoylamino]-5-guanidino-pentanoyl]amino]propylamino]propylamino]acetic acid; 2,2,2-trifluoroacetic acid

Structural Information

Molecular Formula
C44H63N12O6
SMILES
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)NCCCCCC(=O)NCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCNCCCNCC(=O)O)N)N
InChI
InChI=1S/C44H62N12O6/c1-56-37-27-32(46)14-16-34(37)33-15-13-31(45)26-35(33)41(56)29-9-5-10-30(25-29)42(61)52-21-4-2-3-12-38(57)51-24-17-39(58)55-36(11-6-22-54-44(47)48)43(62)53-23-8-19-49-18-7-20-50-28-40(59)60/h5,9-10,13-16,25-27,36,46,49-50H,2-4,6-8,11-12,17-24,28,45H2,1H3,(H9,47,48,51,52,53,54,55,57,58,59,60,61,62)/p+1/t36-/m0/s1
InChIKey
RMUTUEDVCGZEBS-BHVANESWSA-O
Compound name
2-[3-[3-[[(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]propanoylamino]pentanoyl]amino]propylamino]propylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.4993 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.50658 279.5
[M+Na]+ 878.48852 283.2
[M-H]- 854.49202 278.6
[M+NH4]+ 873.53312 283.5
[M+K]+ 894.46246 281.9
[M+H-H2O]+ 838.49656 260.5
[M+HCOO]- 900.49750 283.6
[M+CH3COO]- 914.51315 285.9
[M+Na-2H]- 876.47397 320.9
[M]+ 855.49875 331.2
[M]- 855.49985 331.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.