CID 484287

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(7-methyl-1h-indol-3-yl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C45H81N21O6
SMILES
CC1=C2C(=CC=C1)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/C45H81N21O6/c1-31-11-6-12-33-32(25-61-40(31)33)14-24-66(30-37(69)63(21-8-18-58-43(50)51)27-35(67)62-34(41(47)72)13-7-17-57-42(48)49)39(71)29-65(23-10-20-60-45(54)55)38(70)28-64(22-9-19-59-44(52)53)36(68)26-56-16-5-3-2-4-15-46/h6,11-12,25,34,56,61H,2-5,7-10,13-24,26-30,46H2,1H3,(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
WFVVSWBCOLDQTM-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-(7-methyl-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

1011.66785 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.6751 295.1
[M+Na]+ 1034.6571 287.3
[M-H]- 1010.6606 296.3
[M+NH4]+ 1029.7017 295.0
[M+K]+ 1050.6310 296.3
[M+H-H2O]+ 994.66511 273.3
[M+HCOO]- 1056.6661 293.7
[M+CH3COO]- 1070.6817 294.9
[M+Na-2H]- 1032.6425 342.2
[M]+ 1011.6673 327.3
[M]- 1011.6684 327.3
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.