CID 484250

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(1-naphthylmethyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C45H78N20O6
SMILES
C1=CC=C2C(=C1)C=CC=C2CN(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/C45H78N20O6/c46-17-5-1-2-6-18-56-26-37(67)63(24-10-21-59-44(52)53)29-38(68)64(25-11-22-60-45(54)55)30-40(70)65(27-33-14-7-13-32-12-3-4-15-34(32)33)31-39(69)62(23-9-20-58-43(50)51)28-36(66)61-35(41(47)71)16-8-19-57-42(48)49/h3-4,7,12-15,35,56H,1-2,5-6,8-11,16-31,46H2,(H2,47,71)(H,61,66)(H4,48,49,57)(H4,50,51,58)(H4,52,53,59)(H4,54,55,60)/t35-/m1/s1
InChIKey
SVGUJNTXEJDVNU-PGUFJCEWSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(naphthalen-1-ylmethyl)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

994.6413 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.64858 284.3
[M+Na]+ 1017.6305 276.5
[M-H]- 993.63402 286.1
[M+NH4]+ 1012.6751 284.5
[M+K]+ 1033.6045 283.9
[M+H-H2O]+ 977.63856 263.0
[M+HCOO]- 1039.6395 283.7
[M+CH3COO]- 1053.6552 285.2
[M+Na-2H]- 1015.6160 336.2
[M]+ 994.64075 318.0
[M]- 994.64185 318.0
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.