CID 484251

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

Structural Information

Molecular Formula
C40H75N21O6
SMILES
C1=CN=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
InChI
InChI=1S/C40H75N21O6/c41-12-3-1-2-4-13-52-23-32(63)59(21-7-16-55-39(47)48)26-33(64)60(22-8-17-56-40(49)50)27-35(66)61(24-29-10-18-51-19-11-29)28-34(65)58(20-6-15-54-38(45)46)25-31(62)57-30(36(42)67)9-5-14-53-37(43)44/h10-11,18-19,30,52H,1-9,12-17,20-28,41H2,(H2,42,67)(H,57,62)(H4,43,44,53)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56)/t30-/m1/s1
InChIKey
RFEUWFBPXRYJHI-SSEXGKCCSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(pyridin-4-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

945.6209 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.62818 279.4
[M+Na]+ 968.61012 270.5
[M-H]- 944.61362 279.5
[M+NH4]+ 963.65472 278.6
[M+K]+ 984.58406 277.3
[M+H-H2O]+ 928.61816 257.9
[M+HCOO]- 990.61910 277.9
[M+CH3COO]- 1004.6348 279.5
[M+Na-2H]- 966.59557 328.7
[M]+ 945.62035 310.0
[M]- 945.62145 310.0
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.