CID 484263

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[2-(4-fluorophenyl)ethyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C42H77FN20O6
SMILES
C1=CC(=CC=C1CCN(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)F
InChI
InChI=1S/C42H77FN20O6/c43-31-12-10-30(11-13-31)14-24-63(29-35(66)60(21-6-18-56-40(48)49)26-33(64)59-32(38(45)69)9-5-17-55-39(46)47)37(68)28-62(23-8-20-58-42(52)53)36(67)27-61(22-7-19-57-41(50)51)34(65)25-54-16-4-2-1-3-15-44/h10-13,32,54H,1-9,14-29,44H2,(H2,45,69)(H,59,64)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t32-/m1/s1
InChIKey
KEICHLBMWKGWGB-JGCGQSQUSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[2-(4-fluorophenyl)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

976.6319 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.63918 289.0
[M+Na]+ 999.62112 280.9
[M-H]- 975.62462 290.7
[M+NH4]+ 994.66572 289.0
[M+K]+ 1015.5951 287.8
[M+H-H2O]+ 959.62916 267.9
[M+HCOO]- 1021.6301 288.0
[M+CH3COO]- 1035.6458 289.4
[M+Na-2H]- 997.60657 340.3
[M]+ 976.63135 320.9
[M]- 976.63245 320.9
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.