CID 484292

3-[[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]propanoic acid

Structural Information

Molecular Formula
C37H74N20O8
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CCC(=O)O)CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CCN
InChI
InChI=1S/C37H74N20O8/c38-11-3-1-2-4-12-48-21-28(59)55(18-7-15-51-36(44)45)23-30(61)56(19-8-16-52-37(46)47)24-31(62)57(20-10-32(63)64)25-29(60)54(17-6-14-50-35(42)43)22-27(58)53-26(33(39)65)9-5-13-49-34(40)41/h26,48H,1-25,38H2,(H2,39,65)(H,53,58)(H,63,64)(H4,40,41,49)(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)/t26-/m1/s1
InChIKey
IPJCCRQAYCDRTG-AREMUKBSSA-N
Compound name
3-[[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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

926.59985 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.60713 272.9
[M+Na]+ 949.58907 262.1
[M-H]- 925.59257 273.9
[M+NH4]+ 944.63367 271.6
[M+K]+ 965.56301 270.5
[M+H-H2O]+ 909.59711 252.5
[M+HCOO]- 971.59805 271.1
[M+CH3COO]- 985.61370 272.9
[M+Na-2H]- 947.57452 323.3
[M]+ 926.59930 297.7
[M]- 926.60040 297.7
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.