CID 484247

(2r)-2-[[2-[[2-[4-aminobutyl-[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
C38H79N21O6
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CCCCN)CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CCN
InChI
InChI=1S/C38H79N21O6/c39-12-3-1-2-5-14-50-23-30(61)57(21-9-17-53-37(46)47)25-32(63)59(22-10-18-54-38(48)49)27-33(64)58(19-6-4-13-40)26-31(62)56(20-8-16-52-36(44)45)24-29(60)55-28(34(41)65)11-7-15-51-35(42)43/h28,50H,1-27,39-40H2,(H2,41,65)(H,55,60)(H4,42,43,51)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)/t28-/m1/s1
InChIKey
CKDFKWGIZOELIA-MUUNZHRXSA-N
Compound name
(2R)-2-[[2-[[2-[4-aminobutyl-[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

925.6522 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.65948 270.3
[M+Na]+ 948.64142 260.6
[M-H]- 924.64492 270.7
[M+NH4]+ 943.68602 269.4
[M+K]+ 964.61536 269.5
[M+H-H2O]+ 908.64946 250.8
[M+HCOO]- 970.65040 268.9
[M+CH3COO]- 984.66605 270.6
[M+Na-2H]- 946.62687 321.3
[M]+ 925.65165 296.9
[M]- 925.65275 296.9
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.