CID 484289

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(5-fluoro-1h-indol-3-yl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C44H78FN21O6
SMILES
C1=CC2=C(C=C1F)C(=CN2)CCN(CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCCN=C(N)N)C(=O)CNCCCCCCN
InChI
InChI=1S/C44H78FN21O6/c45-31-10-11-33-32(23-31)30(24-61-33)12-22-66(29-37(69)63(19-6-16-58-42(50)51)26-35(67)62-34(40(47)72)9-5-15-57-41(48)49)39(71)28-65(21-8-18-60-44(54)55)38(70)27-64(20-7-17-59-43(52)53)36(68)25-56-14-4-2-1-3-13-46/h10-11,23-24,34,56,61H,1-9,12-22,25-29,46H2,(H2,47,72)(H,62,67)(H4,48,49,57)(H4,50,51,58)(H4,52,53,59)(H4,54,55,60)/t34-/m1/s1
InChIKey
MWBIEUFOTXQBMD-UUWRZZSWSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]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

1015.6428 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.6501 295.7
[M+Na]+ 1038.6320 287.9
[M-H]- 1014.6355 296.9
[M+NH4]+ 1033.6766 295.6
[M+K]+ 1054.6060 296.9
[M+H-H2O]+ 998.64006 274.0
[M+HCOO]- 1060.6410 294.3
[M+CH3COO]- 1074.6567 295.5
[M+Na-2H]- 1036.6175 342.7
[M]+ 1015.6423 327.7
[M]- 1015.6433 327.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.