CID 484284

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

Structural Information

Molecular Formula
C39H74N20O7
SMILES
C1=COC(=C1)CN(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/C39H74N20O7/c40-12-3-1-2-4-13-50-22-31(61)57(19-8-16-53-38(46)47)25-32(62)58(20-9-17-54-39(48)49)26-34(64)59(23-28-10-6-21-66-28)27-33(63)56(18-7-15-52-37(44)45)24-30(60)55-29(35(41)65)11-5-14-51-36(42)43/h6,10,21,29,50H,1-5,7-9,11-20,22-27,40H2,(H2,41,65)(H,55,60)(H4,42,43,51)(H4,44,45,52)(H4,46,47,53)(H4,48,49,54)/t29-/m1/s1
InChIKey
RHQRCQKZNHFIHR-GDLZYMKVSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(furan-2-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

934.6049 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.61218 293.4
[M+Na]+ 957.59412 284.1
[M-H]- 933.59762 295.2
[M+NH4]+ 952.63872 293.2
[M+K]+ 973.56806 295.6
[M+H-H2O]+ 917.60216 273.7
[M+HCOO]- 979.60310 292.1
[M+CH3COO]- 993.61875 293.3
[M+Na-2H]- 955.57957 341.6
[M]+ 934.60435 324.3
[M]- 934.60545 324.3
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.