CID 484252

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

Structural Information

Molecular Formula
C41H75FN20O6
SMILES
C1=CC(=CC=C1CN(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/C41H75FN20O6/c42-30-12-10-29(11-13-30)24-62(28-35(66)59(20-6-17-55-39(47)48)25-32(63)58-31(37(44)68)9-5-16-54-38(45)46)36(67)27-61(22-8-19-57-41(51)52)34(65)26-60(21-7-18-56-40(49)50)33(64)23-53-15-4-2-1-3-14-43/h10-13,31,53H,1-9,14-28,43H2,(H2,44,68)(H,58,63)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)/t31-/m1/s1
InChIKey
DCPNIHZJMIWWCL-WJOKGBTCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[(4-fluorophenyl)methyl]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

962.6163 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.62358 286.9
[M+Na]+ 985.60552 278.7
[M-H]- 961.60902 288.6
[M+NH4]+ 980.65012 286.9
[M+K]+ 1001.5795 285.8
[M+H-H2O]+ 945.61356 265.9
[M+HCOO]- 1007.6145 286.0
[M+CH3COO]- 1021.6302 287.4
[M+Na-2H]- 983.59097 338.1
[M]+ 962.61575 318.9
[M]- 962.61685 318.9
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.