CID 484261

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

Structural Information

Molecular Formula
C46H85N21O6
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)CC2=CC=CC=C2
InChI
InChI=1S/C46H85N21O6/c47-17-6-1-2-7-18-57-28-38(69)65(24-10-21-60-45(53)54)31-39(70)66(25-11-22-61-46(55)56)32-41(72)67(35-15-26-63(27-16-35)29-34-12-4-3-5-13-34)33-40(71)64(23-9-20-59-44(51)52)30-37(68)62-36(42(48)73)14-8-19-58-43(49)50/h3-5,12-13,35-36,57H,1-2,6-11,14-33,47H2,(H2,48,73)(H,62,68)(H4,49,50,58)(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)/t36-/m1/s1
InChIKey
ROZJUPAZYHJXSO-PSXMRANNSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-(1-benzylpiperidin-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

1027.6992 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.7065 284.1
[M+Na]+ 1050.6884 275.1
[M-H]- 1026.6919 284.3
[M+NH4]+ 1045.7330 283.2
[M+K]+ 1066.6624 282.3
[M+H-H2O]+ 1010.6965 261.6
[M+HCOO]- 1072.6974 282.4
[M+CH3COO]- 1086.7131 283.9
[M+Na-2H]- 1048.6739 335.3
[M]+ 1027.6987 313.2
[M]- 1027.6997 313.2
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.