CID 484265

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

Structural Information

Molecular Formula
C52H91N21O6
SMILES
C1=CC=C(C=C1)CN(CCCCN(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/C52H91N21O6/c53-22-9-1-2-10-23-63-33-44(75)71(31-15-26-66-51(59)60)37-46(77)73(32-16-27-67-52(61)62)39-47(78)72(29-12-11-28-69(34-40-17-5-3-6-18-40)35-41-19-7-4-8-20-41)38-45(76)70(30-14-25-65-50(57)58)36-43(74)68-42(48(54)79)21-13-24-64-49(55)56/h3-8,17-20,42,63H,1-2,9-16,21-39,53H2,(H2,54,79)(H,68,74)(H4,55,56,64)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)/t42-/m1/s1
InChIKey
HPULJDOTEABKQE-HUESYALOSA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[4-(dibenzylamino)butyl]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

1105.7461 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.7534 302.7
[M+Na]+ 1128.7353 294.8
[M-H]- 1104.7388 305.4
[M+NH4]+ 1123.7799 302.7
[M+K]+ 1144.7093 301.0
[M+H-H2O]+ 1088.7434 280.0
[M+HCOO]- 1150.7443 301.4
[M+CH3COO]- 1164.7600 302.3
[M+Na-2H]- 1126.7208 355.1
[M]+ 1105.7456 335.2
[M]- 1105.7466 335.2
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.