CID 484245

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

Structural Information

Molecular Formula
C40H83N21O6
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CCCCCCN)CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CCN
InChI
InChI=1S/C40H83N21O6/c41-14-5-1-3-7-16-52-25-32(63)59(23-11-19-55-39(48)49)27-34(65)61(24-12-20-56-40(50)51)29-35(66)60(21-8-4-2-6-15-42)28-33(64)58(22-10-18-54-38(46)47)26-31(62)57-30(36(43)67)13-9-17-53-37(44)45/h30,52H,1-29,41-42H2,(H2,43,67)(H,57,62)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)/t30-/m1/s1
InChIKey
DONZORVSNSSAJW-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[6-aminohexyl-[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]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

953.68353 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.69081 274.5
[M+Na]+ 976.67275 264.7
[M-H]- 952.67625 274.8
[M+NH4]+ 971.71735 273.5
[M+K]+ 992.64669 273.4
[M+H-H2O]+ 936.68079 254.8
[M+HCOO]- 998.68173 272.9
[M+CH3COO]- 1012.6974 274.5
[M+Na-2H]- 974.65820 325.6
[M]+ 953.68298 300.7
[M]- 953.68408 300.7
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.