CID 484291

2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-[[2-[[(1r)-1-carbamoyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-(3-guanidinopropyl)amino]-2-oxo-ethyl]amino]acetic acid

Structural Information

Molecular Formula
C36H72N20O8
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CC(=O)O)CCN
InChI
InChI=1S/C36H72N20O8/c37-10-3-1-2-4-11-47-19-27(58)54(17-7-14-50-35(43)44)21-28(59)55(18-8-15-51-36(45)46)22-30(61)56(24-31(62)63)23-29(60)53(16-6-13-49-34(41)42)20-26(57)52-25(32(38)64)9-5-12-48-33(39)40/h25,47H,1-24,37H2,(H2,38,64)(H,52,57)(H,62,63)(H4,39,40,48)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)/t25-/m1/s1
InChIKey
XNKYBKRRZNIICK-RUZDIDTESA-N
Compound name
2-[[2-[[2-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.5842 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.59148 270.8
[M+Na]+ 935.57342 260.0
[M-H]- 911.57692 271.8
[M+NH4]+ 930.61802 269.5
[M+K]+ 951.54736 268.5
[M+H-H2O]+ 895.58146 250.5
[M+HCOO]- 957.58240 269.0
[M+CH3COO]- 971.59805 270.9
[M+Na-2H]- 933.55887 321.2
[M]+ 912.58365 295.8
[M]- 912.58475 295.8
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.