CID 484270

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(cyanomethyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C36H71N21O6
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CC#N)CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CCN
InChI
InChI=1S/C36H71N21O6/c37-10-3-1-2-4-12-48-21-28(59)55(18-7-15-51-35(44)45)23-30(61)56(19-8-16-52-36(46)47)24-31(62)57(20-11-38)25-29(60)54(17-6-14-50-34(42)43)22-27(58)53-26(32(39)63)9-5-13-49-33(40)41/h26,48H,1-10,12-25,37H2,(H2,39,63)(H,53,58)(H4,40,41,49)(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)/t26-/m1/s1
InChIKey
BFHJKARFELTEOW-AREMUKBSSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(cyanomethyl)amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

893.5896 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.59688 280.7
[M+Na]+ 916.57882 271.3
[M-H]- 892.58232 276.4
[M+NH4]+ 911.62342 278.5
[M+K]+ 932.55276 278.0
[M+H-H2O]+ 876.58686 261.7
[M+HCOO]- 938.58780 277.9
[M+CH3COO]- 952.60345 279.4
[M+Na-2H]- 914.56427 324.1
[M]+ 893.58905 304.5
[M]- 893.59015 304.5
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.