CID 493012

(2s)-2-[3-[6-[[3-(3,8-diamino-5-methyl-phenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]propanoylamino]-5-guanidino-pentanoic acid

Structural Information

Molecular Formula
C36H46N9O5
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)O)N)N
InChI
InChI=1S/C36H45N9O5/c1-45-30-21-25(38)12-14-27(30)26-13-11-24(37)20-28(26)33(45)22-7-5-8-23(19-22)34(48)42-16-4-2-3-10-31(46)41-18-15-32(47)44-29(35(49)50)9-6-17-43-36(39)40/h5,7-8,11-14,19-21,29,38H,2-4,6,9-10,15-18,37H2,1H3,(H8,39,40,41,42,43,44,46,47,48,49,50)/p+1/t29-/m0/s1
InChIKey
VJNVVAPKDPLESC-LJAQVGFWSA-O
Compound name
(2S)-5-(diaminomethylideneamino)-2-[3-[6-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]hexanoylamino]propanoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.3622 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.36948 253.2
[M+Na]+ 707.35142 259.6
[M-H]- 683.35492 252.2
[M+NH4]+ 702.39602 258.1
[M+K]+ 723.32536 255.4
[M+H-H2O]+ 667.35946 235.4
[M+HCOO]- 729.36040 259.0
[M+CH3COO]- 743.37605 293.0
[M+Na-2H]- 705.33687 289.1
[M]+ 684.36165 305.7
[M]- 684.36275 305.7
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.