CID 484241

(2r)-2-[[2-[[2-[2-[4-(2-aminoethyl)phenoxy]ethyl-[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
C44H83N21O7
SMILES
C1=CC(=CC=C1CCN)OCCN(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/C44H83N21O7/c45-15-3-1-2-4-17-56-27-36(67)63(23-7-20-59-43(52)53)29-38(69)64(24-8-21-60-44(54)55)30-39(70)65(25-26-72-33-12-10-32(11-13-33)14-16-46)31-37(68)62(22-6-19-58-42(50)51)28-35(66)61-34(40(47)71)9-5-18-57-41(48)49/h10-13,34,56H,1-9,14-31,45-46H2,(H2,47,71)(H,61,66)(H4,48,49,57)(H4,50,51,58)(H4,52,53,59)(H4,54,55,60)/t34-/m1/s1
InChIKey
HTLSXLUSGAXIHB-UUWRZZSWSA-N
Compound name
(2R)-2-[[2-[[2-[2-[4-(2-aminoethyl)phenoxy]ethyl-[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

1017.6784 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.6857 284.5
[M+Na]+ 1040.6676 275.2
[M-H]- 1016.6711 285.8
[M+NH4]+ 1035.7122 283.7
[M+K]+ 1056.6416 283.3
[M+H-H2O]+ 1000.6757 263.5
[M+HCOO]- 1062.6766 282.8
[M+CH3COO]- 1076.6923 284.2
[M+Na-2H]- 1038.6531 336.2
[M]+ 1017.6779 311.1
[M]- 1017.6789 311.1
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.