CID 484253

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-(1-pyrimidin-2-yl-4-piperidyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C43H81N23O6
SMILES
C1CN(CCC1N(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)C2=NC=CC=N2
InChI
InChI=1S/C43H81N23O6/c44-13-3-1-2-4-14-54-26-34(68)64(22-8-19-57-41(50)51)28-35(69)65(23-9-20-58-42(52)53)29-37(71)66(31-11-24-62(25-12-31)43-59-16-6-17-60-43)30-36(70)63(21-7-18-56-40(48)49)27-33(67)61-32(38(45)72)10-5-15-55-39(46)47/h6,16-17,31-32,54H,1-5,7-15,18-30,44H2,(H2,45,72)(H,61,67)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t32-/m1/s1
InChIKey
HWBMHFGHIMOVNC-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(1-pyrimidin-2-ylpiperidin-4-yl)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

1015.674 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.6813 277.1
[M+Na]+ 1038.6632 267.0
[M-H]- 1014.6667 274.5
[M+NH4]+ 1033.7078 274.9
[M+K]+ 1054.6372 273.0
[M+H-H2O]+ 998.67126 254.0
[M+HCOO]- 1060.6722 274.2
[M+CH3COO]- 1074.6879 275.8
[M+Na-2H]- 1036.6487 324.4
[M]+ 1015.6735 302.9
[M]- 1015.6745 302.9
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.